OpenKIM Directory of
Interatomic Model Developers

EAM and Finnis Sinclair style for metals and alloys
Two-band potentials for Iron and caesium

Materials
See webpage for links...

Cu, Ag, Au and Ni from G.J.Ackland, G.I.Tichy, V.Vitek, and M.W.Finnis, Phil.Mag.A, 56, 735. (1987)

Ti and Zr from G.J.Ackland, Phil.Mag.A, 66, 917. (1992) and G.J.Ackland, S.J.Wooding and D.J.Bacon, Phil. Mag. A 71 553-565 (1995) Note typoes in the journal version of zirconium.

Pt unpublished, but made for someone who never got back to me.

Cs K Li Mo Na Nb Rb Ta V W Some other metals in ATVF format. Vanadium is published in Journal of Applied Physics, Vol. 93, No. 6, pp. 3328. Others unpublished and untested: let me know if you try them and find anything!

alpha-Fe from G.J.Ackland, D.J.Bacon, A.F.Calder and T.Harry Phil.Mag.A, 75 713-732 (1997)

Potentials for bcc metals are given in Ackland, G. J., and Thetford R., Phil. Mag. A, 56, 15 (1987): Description here

Newer Iron for point defects: alpha-Fe potential 2 two potentials are given here,2 and 4 in the paper. Here also is alpha-Fe potential 5, optimised for surfaces note there is a minus sign typo in ... M.I.Mendelev,G.J.Ackland, A.Barashev, DJ Srolovitz and SW Han. Phil.Mag.A, 83 3977-3994 (2003).

alpha-Fe + P from G.J.Ackland, M.I.Mendelev, DJ Srolovitz SW Han and AV Barashev. J.PhysCM 16 S2629 (2004). The iron potential here is slightly improved from the 2003 version to eliminate negative thermal expansion. It has a melting point of 1796 K.

alpha-Fe + C by D.J.Hepburn and G.J.Ackland,

alpha-Fe + V by M.I.Mendelev and G.J.Ackland, PRB 76 214105 (2007).

For alloys, you need a cross potential for input stream 27. Unit now eV and A. Contact me for more details.

Au-Cu by W.E.Wallace, and G.J.Ackland, Surf.Sci.Letters, 275, L685. (1992)

Au-Cu by G.J.Ackland, and V.Vitek, Phys.Rev.B, 41, 10324. (1990)

Fe-Cu by J.J.Blackstock and G.J.Ackland, Phil.Mag.A, 81, 2127-48 (2001)

Cu-Ti by D.T.Kulp, G.J.Ackland, M.M.Sob, V.Vitek and T.Egami, Modelling and Simulation in Materials Science and Engineering, 1, 315 (1992).

Ag-Au by G.J.Ackland, and V.Vitek, Phys.Rev.B, 41, 10324. (1990)

Ag-Cu by G.J.Ackland, and V.Vitek, Phys.Rev.B, 41, 10324. (1990)

Ni-Al by V.Vitek, G.J.Ackland and J.Cserti, MRS.Symp.Proc., 186, 237. (1991)

Cu-Bi by Min Yan, M.Sob, G.J.Ackland, D.E.Luzzi, V.Vitek, M.Methfessel and C.O.Rodriguez, Phys.Rev.B, 47, 5571 (1993)

Al-Ti + V by M.I.Mendelev and G.J.Ackland, PRB 76 214105 (2007).

Li, Na, K, Rb, Cs A,Nichol and G.J.Ackland, PRB (2016)

Bibliography
https://www.research.ed.ac.uk/portal/en/persons/graeme-ackland%288ef4b611-a8a7-441a-8cab-b47d30cb8dcf%29.html

Our focus is on Tersoff-Brenner-type analytical bond-order potentials, including a variant with charge transfer.

Materials
Si
C
Si-C
W
W-C
Ga
B
N
As
Ga-As
Ga-N
B-N
Zn
Zn-O
Pt
Pt-C
Fe
Fe-Pt

Bibliography
Albe, Karsten and Nord, J and Nordlund, K :
Dynamic charge-transfer bond-order potential for gallium nitride.
Philos. Mag., 89 (34-36) pp. 3477-3497. (2009)
[Online-Edition: http://www.tandfonline.com/doi/abs/10.1080/14786430903313708]

Mueller, Michael and Erhart, Paul and Albe, Karsten :
Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential.
Phys. Rev. B, 76 (15) (2007)
[Online-Edition: http://prb.aps.org/abstract/PRB/v76/i15/e155412]

Mueller, Michael and Erhart, Paul and Albe, Karsten :
Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials.
J. Phys.: Condens. Mater., 19 (32) 326220 (2007)
[Online-Edition: http://iopscience.iop.org/0953-8984/19/32/326220/]

Albe, Karsten and Erhart, P. and Müller, M. :
Analytic Interatomic Potentials for Atomic-Scale Simulations of Metals and Metal Compounds: A Brief Overview.
In: integral Materials Modeling: Towards Physics-Based Through-Process Models (16) pp. 197-206.
[Online-Edition: http://dx.doi.org/10.1002/9783527610983.ch16]

Erhart, Paul and Juslin, Niklas and Goy, Oliver and Nordlund, Kai and Müller, Ralf and Albe, Karsten :
Analytic bond-order potential for atomistic simulations of zinc oxide.
Journal of Physics: Condensed Matter, 18 (29) pp. 6585-6605 (2006)
[Online-Edition: http://dx.doi.org/10.1088/0953-8984/18/29/003]

Juslin, N and Erhart, P and Traskelin, P and Nord, J and Henriksson, K O E. and Nordlund, K and Salonen, E and Albe, K :
Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system.
J. Appl. Phys., 98 (12) pp. 123520 (2005)
[Online-Edition: http://jap.aip.org/resource/1/japiau/v98/i12/p123520_s1]

Erhart, P and Albe, K :
Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.
In: Phys. Rev. B, 71 (3) 035211 (2009)
[Online-Edition: http://prb.aps.org/abstract/PRB/v71/i3/e035211]

Nord, J and Albe, K and Erhart, P and Nordlund, K :
Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride.
J. Phys.: Condens. Matter., 15 (32) pp. 5649-5662 (2003)
[Online-Edition: http://iopscience.iop.org/0953-8984/15/32/324/]

Albe, K and Nordlund, K and Nord, J and Kuronen, A :
Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs.
Phys. Rev. B, 66 (3) 035205, (2002)
[Online-Edition: http://prb.aps.org/abstract/PRB/v66/i3/e035205]

Albe, K and Nordlund, K and Averback, R S. :
Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon.
Phys. Rev. B, 65 (19) 195124 (2002)

Dr. Baskes obtained his B.S. degree at Caltech in 1965 in engineering and received his Ph.D. in 1970 at Caltech in Materials Science. He was then employed at Sandia National Laboratories, Livermore, Los Alamos National Laboratory, the University of California, San Diego, the University of North Texas, Denton, and Mississippi State University. Dr. Baskes’s interests encompass the use of computational methods to investigate material properties. His major scientific accomplishments have been 1) development of the embedded atom method, 2) development of models to predict the behavior of helium in metals, and 3) development of a model to explain hydrogen isotope recombination. He is a member of the NAE, TMS, Sigma Xi, and MRS and a fellow of LANL, TMS and IOP. Dr. Baskes has authored or co-authored more than 236 technical publications that have had well over 15000 citations. Of these publications, three have over 1500 citations and 26 have over 100 citations apiece. He has received two DOE awards for outstanding research and is in the DOE/BES Hall of Fame.

Baskes is known for pioneering the Embedded Atom Method (EAM) and modified EAM (MEAM) interatomic potential forms. He has developed potentials for many material systems including:

Ag, AgSn, AgTaO, Al, AlB, AlC, AlCa, AlCo, AlCr, AlCrC, AlCu, AlCuFe, AlFe, AlH, AlMg, AlO, AlSi, AlSiMg, AlSiMgCuFe, AlTa, Am, AmN, Au, AuCu, B, Be, C, CFe, CH, Ca, Co, CoAu, Cr, CrTa, Cs, Cu, CuFe, Dy, Er, Fe, FeC, FeCr, FeGa, FeH, FeHe, FePt, Ga, Gd, H, He, Hf, Ho, Ir, LJ, Mg, MgAlB, MgAlH, MgB, MgCu, MgFe, MgH, Mo, MoNb, MoNbSi, MoSi, N, Nb, NbSi, Nd, Ni, NiAl, NiAlCo, NiAlCr, NiAlTa, NiC, NiCo, NiCr, NiH, NiO, NiSi, NiTa, NiTi, NiZr, O, OH, P, Pd, PdC, PdH, PdHC, Pr, Pt, PtMo, PtNi, PtO, PtRe, Pu, PuGa, PuGaHe, PuHe, Re, Ru, Sc, Si, SiB, SiC, SiCu, SiFe, SiH, SiMg, SiO, Sn, SnCu, Sr, SrO, SrTiO, Ta, Tb, Te, Ti, TiC, TiCAl, TiCH, TiH, TiNb, Tl, U, UCs, UFe, UH, UHe, USi, UZr, UZr3, V, W, WSi, Y, Zn, Zr, ZrH, ZrN, ZrO, ZrOH, ZrSiO

For a complete bibliography see:
https://scholar.google.com.au/citations?user=KLdedXgAAAAJ&hl=en

We develop reactive interatomic potentials using machine learning techniques and in particular artificial neural networks.

Materials
For a list of materials please have a look at our list of publications at http://www.theochem.uni-goettingen.de

Bibliography
J. Behler and M. Parrinello, Phys. Rev. Lett. 98 (2007) 146401. J. Behler, J. Chem. Phys. 134 (2011) 074106.
J. Behler, Phys. Chem. Chem. Phys. 13 (2011) 17930.
J. Behler, J. Phys.: Condensed Matter 26 (2014) 183001.
J. Behler, Int. J. Quantum Chem. 115 (2015) 1032.
See also http://www.theochem.ruhr-uni-bochum.de/~joerg.behler/Publications-Behler.htm

Central force many body type potentials

Materials
FeNi, FeCr, WRe, UAl
FeNiCu, FeNiCr (fcc), FeNiCr (bcc), FeCrW, WHHe
FeNiCuMn
See also NIST website: http://www.ctcms.nist.gov/potentials/

Bibliography
- G. Bonny, P. Grigorev, D. Terentyev, “On the binding of hydrogen and helium to vacancy clusters in tungsten”, J. Phys. Condens. Matter 26 (2014) 485001
- G. Bonny, D. Terentyev, A. Bakaev, E.E. Zhurkin, M. Hou, D. Van Neck, L. Malerba, “On the thermal stability of late blooming phases in reactor pressure vessel steels: An atomistic study”, J. Nucl. Mater. 442 (2013) 282.
- G. Bonny, N. Castin, D. Terentyev, “Interatomic potential to study aging under irradiation in stainless steels: the FeNiCr model alloy”, Model. Simul. Mater. Sci. Eng. 21 (2013) 085004.
- G. Bonny, N. Castin, J. Bullens, A. Bakaev, T.C.P. Klaver, D. Terentyev, “On the Mobility of Vacancy Clusters in Reduced Activation Steels: An Atomistic Study in the FeCrW Model Alloy”, J. Phys. Condens. Matter 25 (2013) 315401.
- G. Bonny, D. Terentyev, R.C. Pasianot, S. Poncé, A. Bakaev, “Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy”, Model. Simul. Mater. Sci. Eng. 19 (2011) 085008.
- G. Bonny, R.C. Pasianot, D. Terentyev, L. Malerba, “Iron chromium potential to
model high-chromium ferritic alloys”, Philos. Mag. 91 (2011) 1724.
- G. Bonny, R.C. Pasianot, N. Castin, L. Malerba, “Ternary Fe-Cu-Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing” Philos. Mag. 89 (2009) 3531.
- G. Bonny, R.C. Pasianot, L. Malerba, “Fe-Ni many-body potential for metallurgical applications”, Model. Simul. Mater. Sci. Eng. 17 (2009) 025010.
- M.I. Pascuet, G. Bonny, J.R. Fernández, “Many-body interatomic U and Al-U potentials”, J. Nucl. Mater. 424 (2012) 158.

Original author of potfit, an open-source implementation of the force matching method. Potfit has been used to develop potentials of several types:
* Pair, EAM potentials (interpolated or fixed functional form).
* Long-range potentials: Coulomb, induced dipole interactions.
* Angular dependent potentials (MEAM, ADP, Stillinger-Weber, Tersoff).
* Temperature-dependent potentials (alpha functionality).

The program is open-source, but feel free to contact the mailing list http://potfit.net/wiki/doku.php?id=mailinglist if you need any help or want to engage in a collaboration to create potentials.

Materials
See potfit homepage http://potfit.net/wiki/doku.php for comprehensive information. The "potentials database" http://potfit.net/wiki/doku.php?id=potentials contains a number of potfit-created potentials. The Publications page http://potfit.net/wiki/doku.php?id=references tries to maintain an up-to-date list of all publications of potentials created with potfit.

Bibliography
Main potfit references:
P. Brommer et al., Modelling Simul. Mater. Sci. Eng. 23(7), 074002 (2015). doi: http://dx.doi.org/10.1088/0965-0393/23/7/074002
P. Brommer and F. Gähler, Modelling Simul. Mater. Sci. Eng. 15(3), pp. 295–304 (2007). doi: http://dx.doi.org/10.1088/0965-0393/15/3/008

Researcher ID: http://www.researcherid.com/rid/B-5533-2008
Google Scholar: https://scholar.google.co.uk/citations?user=e0NdHSkAAAAJ&hl=en
Warwick Research Archive Portal: http://wrap.warwick.ac.uk/view/author_id/21442.html (contains pre-/post-prints)
Researchgate: https://www.researchgate.net/profile/Peter_Brommer

MEAM Si-Au potential fitted to the binary phase diagram

MEAM Ge-Au potential fitted to the binary phase diagram

Materials
Si-Au
Ge-Au

Bibliography
Seunghwa Ryu and Wei Cai, "A Gold-Silicon Potential Fitted to the Binary Phase Diagram", Journal of Physics Condensed Matter, 22, 055401 (2010).

Working on a class of materials modelling techniques called electronic coarse graining. The fundamental idea is to replace the electrons of a molecule with a simpler system that is efficient to simulate yet has rich physics, such as a quantum harmonic oscillator (know as a Quantum Drude Oscillator).

This technique has two main advantages: the model is parameterised from the properties of isolated molecules and its dynamics can be sampled using an order N method. Used electronic coarse graining to create a transferable molecular model of water.

Materials
Water

Bibliography
Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed
FS Cipcigan, VP Sokhan, J Crain, GJ Martyna
Journal of Computational Physics 326, 222-233, 2016

Signature properties of water: Their molecular electronic origins
VP Sokhan, AP Jones, FS Cipcigan, J Crain, GJ Martyna
Proceedings of the National Academy of Sciences 112 (20), 6341-6346, 2015

Hydrogen bonding and molecular orientation at the liquid–vapour interface of water
FS Cipcigan, VP Sokhan, AP Jones, J Crain, GJ Martyna
Physical Chemistry Chemical Physics 17 (14), 8660-8669, 2015

Molecular-scale remnants of the liquid-gas transition in supercritical polar fluids
VP Sokhan, A Jones, FS Cipcigan, J Crain, GJ Martyna
Physical Review Letters 115 (11), 117801, 2015

Electronically coarse-grained model for water
A Jones, F Cipcigan, VP Sokhan, J Crain, GJ Martyna
Physical review letters 110 (22), 227801, 2013

Electronically coarse-grained molecular dynamics using quantum Drude oscillators
AP Jones, J Crain, FS Cipcigan, VP Sokhan, M Modani, GJ Martyna
Molecular Physics 111 (22-23), 3465-3477, 2013

Potentials to model thermal vibrations in refractory alloys, as well as more general purpose potentials using my meam fitting code meamfit

Materials
Zirconium carbide, hafnium carbide, zirconium diboride, hafnium diboride

Bibliography
https://www.sciencedirect.com/science/article/pii/S0010465515001964

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.214311

I have extensive experience with several different types of interatomic potential formats, in particular for multi-component systems. Specifically, I have developed a number of potentials based on the analytic bond-order potential (ABOP) formalism as well as the versions of the embedded atom method (EAM) suitable for alloys. I also work on the implementation and application of these potentials not only in molecular dynamics and statics simulations but Monte Carlo simulations. More recently, our activities in this area are focused on the development of efficient codes for potential construction that enable the rapid and at least semi-automated generation of potentials for targeted applications.

In particular, we have developed the atomicrex code (https://atomicrex.org), which provides a powerful tool for constructing various interatomic potential models including but not limited to e.g., EAM, MEAM, ABOP, and Stillinger-Weber potentials.

Materials
Si, C, Si-C (ABOP)
W, C, H, W-C, W-C-H (ABOP)
Zn, O, Zn-O (ABOP)
Fe, Pt, Fe-Pt (ABOP)
Fe-Cr (CD-EAM)
Ga-N (ABOP)

Bibliography
https://scholar.google.se/citations?user=CWZrX_YAAAAJ&hl=sv&oi=ao

Several interatomic potentials have been developed to investigate the structural properties of materials in various forms, such as cluster, surface, bulk.

MaterialsMaterials belonging to the natural crystalline forms in fcc, bcc, dia, hcp structures. I have developed nine different potential functions, each function has been parameterized for several elements as
the following list:
(I): Cu, Ag, Au, La, Lu, U;
(II): W, Xe, Ni;
(III): Ni;
(IV): Ag, Al, Au, Cu, Ni, Fe, Li, C, Ge, Si, Cs, K, Na, Ca, Pb, Pd, Pt, Cd, Mg, Sc, Ti, Zn;
(V): Ag, Al, Au, Cu, Ni, Pb, Pd, Pt, C, Si, Ge, Li, Na, K, Cs, Fe, V, Cr, Nb, As, Sb, Bi;
(VI): Au, Ag, Cu;
(VII): Cu;
(VIII): Kr, Xe, Al, Cu, Pb, Pd;
(IX): O,Li.

BibliographyMy bibliography may be found in my web page. However, the details of the potentials may be found in the following two reviews:
S. Erkoc, Physics Report 278, 79-105(1997).
S. Erkoc, Annual Review of Computational Physics IX, 1-103(2001). Ed. D. Stauffer, World Scientific.

ReaxFF potentials for materials related to energy storage, conversion and production. Organic crystals, energetic liquids and solids, and transition metal oxides

Materials
HN3 (Hydrogen azide), Erythritol tetranitrate (ETN) , 2,4,6-trinitrotoluene (TNT)

Bibliography
1. Decomposition of condensed phase energetic materials: interplay between uni-and bimolecular mechanisms
D Furman, R Kosloff, F Dubnikova, SV Zybin, WA Goddard III, N Rom, ...
Journal of the American Chemical Society 136 (11), 4192-4200

2. First-principles-based reaction kinetics for decomposition of hot, dense liquid TNT from ReaxFF multiscale reactive dynamics simulations
N Rom, B Hirshberg, Y Zeiri, D Furman, SV Zybin, WA Goddard III, ...
The Journal of Physical Chemistry C 117 (41), 21043-21054

3. Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry
D Furman, F Dubnikova, ACT van Duin, Y Zeiri, R Kosloff
The Journal of Physical Chemistry C 120 (9), 4744-4752

4. Mechanism of Intact Adsorbed Molecules Ejection Using High Intensity Laser Pulses
D Furman, R Kosloff, Y Zeiri
The Journal of Physical Chemistry C 120 (20), 11306-11312

5. Enhanced sensitivity of explosives in the Condensed Phase: 2, 4, 6-trinitrotoluene as a model
Y Zeiri, D Furman, F Dubnikova, N Rom, B Hirshberg, S Zybin, ...
APS Shock Compression of Condensed Matter Meeting Abstracts 1, 7005

Modified embedded atom method (MEAM) potentials.

Materials
Titanium MS-MEAM
Currently constructing Zirconium MS-MEAM

Bibliography
Potentials in Knowledgebase of Interatomic Models
Model driver: multi-state modified embedded atom method
https://openkim.org/dev-kim-item/MSMEAM_Gibson_Ti__MO_309653492217_000

Applicable model: titanium
https://openkim.org/dev-kim-item/MSMEAM_Dynamo_Gibson_Baskes__MD_080127949983_000
J. S. Gibson, S. G. Srivilliputhur, M. I. Baskes, R. E. Miller, and A. K. Wilson

“The multi-state modified embedded atom method for titanium”
(accepted; under final revision)
J. S. Gibson, S. G. Srinivasan, M. I. Baskes, R. E. Miller, and A. K. Wilson

Generic classical force fields such as Dreiding and Universal Force Field (UFF)
Charge prediction models such as: Charge Equilibration (QEq) and Polarizable QEq(PQEq)
Reactive Force fields such as ReaxFF, ReaxPQ, and RxVBPQ
Electron containing force fields such a Interstitial Electron Model (IEM) and electron force field (eFF)

Materials
For UFF we go up to Lw(Z=103)
The others are for various classes spanning periodic table

Bibliography
http://www.wag.caltech.edu/publications/papers/
https://scholar.google.com/citations?user=yMZlErUAAAAJ&hl=en

Neural network potentials based on a charge equilibration scheme

Materials
Selected ionic materials

Bibliography
"Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network"
S. Alireza Ghasemi, Albert Hofstetter, Santanu Saha, Stefan Goedecker
Physical Review B 92, 045131 (2015).
doi:10.1103/PhysRevB.92.045131

analytic bond-order potentials

Materials
Fe, Nb, Ta, Mo, W, Mn
Fe-C

Bibliography
http://scholar.google.de/citations?user=zuCK7uMAAAAJ&hl=en

Reactive force fields for C-B-N-H and Si-O-Li-P-F systems.
The C-B-N-H is for design of liquid hydrogen storage compounds ncluding C-B-N systems.
And the Si-O-Li-P-F is for Li-ion batteries.

Materials
C/B/N/H and Si/O/Li/P/F

Bibliography
http://scholar.google.co.kr/citations?user=TJYC22YAAAAJ&hl=ko

Interlayer potentials for layered materials. Registry Index methods for layered materials.

Materials
Force Fields: graphene bilayers, hexagonal boron nitride bilayers, graphene/hexagonal boron nitride bilayers, double walled carbon nanotubes, double walled boron nitride nanotubes, double walled carbon/boron nitride nanotubes.

Registry Index: graphene bilayers, hexagonal boron nitride bilayers, graphene/hexagonal boron nitride junctions, hexagonal molybdenum disulfide, nanotubes rolling on surfaces.

Bibliography
I. Leven, T. Maaravi, I. Azuri, L. Kronik, and O. Hod, "Inter-Layer Potential for Graphene/h-BN Heterostructures", submitted (2016).
I. Leven, I. Azuri, L. Kronik, and O. Hod, "Inter-Layer Potential for Hexagonal Boron Nitride", J. Chem. Phys. 140, 104106 (2014).
O. Hod, "The Registry Index: A Quantitative Measure of Materials Interfacial Commensurability", ChemPhysChem 14, 2376-2391 (2013).
I. Oz, I. Leven, Y. Itkin, A. Buchwalter, K. Akulov, and O. Hod, "Nanotubes Motion on Layered Materials: A Registry Perspective", J. Phys. Chem. C 120, 4466-4470 (2016).

Bottom-up atomistic and CG force fields using force-matching and
multiscale coarse-graining (MS-CG) methods.

Materials
Atomistic: Water, Silica, HF.
Coarse-grained: RDX, Polymers, Nitromethane, Alcohols, Ionic Liquids.

Bibliography
Izvekov, S. and B. M. Rice (2015). "A new parameter-free soft-core potential for silica and its application to simulation of silica anomalies."
Journal of Chemical Physics 143(24): 244506-244518.

Izvekov, S. and J. M. J. Swanson (2011). "Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations."
Journal of Chemical Physics 134(19): 194109-194114.

Rosch, T. W., J. K. Brennan, S. Izvekov and J. W. Andzelm (2013). "Exploring the ability of a multiscale coarse-grained potential to describe the stress-strain response of glassy polystyrene."
Physical Review E 87(4): 042606-042614.

Izvekov, S., P. W. Chung and B. M. Rice (2011). "Particle-based multiscale coarse graining with density-dependent potentials: Application to molecular crystals (hexahydro-1,3,5-trinitro-s-triazine)."
Journal of Chemical Physics 135(4): 044112-044117.

Izvekov, S. and G. A. Voth (2005). "Multiscale coarse graining of liquid-state systems."
Journal of Chemical Physics 123(13): 134105-134113.

Izvekov, S. and G. A. Voth (2005). "A multiscale coarse-graining method for biomolecular systems."
Journal of Physical Chemistry B 109(7): 2469-2473.

Izvekov, S., M. Parrinello, C. J. Burnham and G. A. Voth (2004). "Effective force fields for condensed phase systems from abinitio molecular dynamics simulation: A new method for force-matching."
Journal of Chemical Physics 120(23): 10896-10913.

Second nearest-neighbor MEAM (2NN MEAM) potentials

Materials
Platinum-Aluminum alloys (Pt-Al)
Magnesium-Zinc alloys (Mg-Zn)
Magnesium-Zinc-Calcium alloys (Mg-Zn-Ca)

Bibliography
[1] J.-S. Kim, D. Seol, J. Ji, H.-S. Jang, Y. Kim, B.-J. Lee, Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems, Calphad Comput. Coupling Phase Diagrams Thermochem. 59 (2017). doi:10.1016/j.calphad.2017.09.005.
[1] H.-S. Jang, K.-M. Kim, B.-J. Lee, Modified embedded-atom method interatomic potentials for pure Zn and Mg-Zn binary system, Calphad Comput. Coupling Phase Diagrams Thermochem. 60 (2018) 200–207. doi:10.1016/j.calphad.2018.01.003.
[1] H.-S. Jang, B.-J. Lee, Effects of Zn on <c+a> slip and grain boundary segregation of Mg alloys, Scr. Mater. 160 (2019) 39–43. https://doi.org/10.1016/j.scriptamat.2018.09.022.
[1] H.-S. Jang, D. Seol, B.-J. Lee, Modified embedded-atom method interatomic potential for the Mg–Zn–Ca ternary system, Calphad Comput. Coupling Phase Diagrams Thermochem. 67 (2019) 101674. doi:10.1016/j.calphad.2019.101674.

We work on the development of first-principles based adiabatic reactive potentials, primarily ReaxFF, and newer generation reactive potentials, polarizable charge equilibration potentials (pQeq), and polarizable Gaussian-based ReaxFF, and on non-adiabatic explicit-electron quantum-based potentials for systems with a high number of electronically excited states, including the electron force field, eFF, for systems with low Z numbers, and the Gaussian Hartree Approximated (GHA) method with angular momentum projection operators, for systems containing high Z elements.

Materials
Most elements in the periodic table, up to and including d-block.

Bibliography
http://www.wag.caltech.edu/home/ajaramil/publicat.html#Publications
http://www.wag.caltech.edu/publications/papers/

We parametrize the Stillinger-Weber potential for MoS2 and black phosphorus using the lattice dynamical properties.

Materials
MoS2, black phosphorus

Bibliography
Area of research in our group: Lattice dynamics and nanomechanics. Particularly interested in understanding fundamental relations between the phonon modes and some mechanics phenomena in nanomaterials, including the negative Poisson's ratio effect in nanostructures.

Developed many-body interatomic potential for silicon (EDIP, Phys. Rev. B, 58, 2539, 1998)
Developed Tersoff-like interatomic potential for silicon nitride

Materials
Si
Si+N
Si+N+H

Bibliography
Phys. Rev. B 56, 8542 (1997).
Phys. Rev. B, 58, 2539 (1998).
Phys. Rev. B 58,: 8323 (1998).
J. Appl. Phys. 86, 1843 (1999).

Tersoff-Brenner type reactive bond order potentials with screening functions for realistic description of bond breaking forces.

Materials
Si,C

Bibliography
L. Pastewka, A. Klemenz, P. Gumbsch, M. Moseler, "Screened empirical bond-order potentials for Si-C", Phys. Rev. B 87 (2013) 205410

Second moment approximation for strongly correlated metals (Gutzwiller approximation). EAM potentials for sputtering of metals and etching of silicon surfaces. EAM plus molecular mechanics force fields for alkanethiols on gold surfaces.

Bibliography
1. “Explicit inclusion of electronic correlation effects in molecular dynamics,” J.-P. Julien, J. D. Kress, and J.-X. Zhu, arXiv:1503.00933 (2015).
2. B. Jeon, J. D. Kress, and N. Gronbech-Jensen, "Thiol density dependent empirical po¬tential for methyl-thiol on a Au(lll) surface," Phys. Rev. B 76, 155120-1-7 (2007).
3. Y. Mishin, M. J. Mehl, D. A. Papaconstantopoulous, A. F. Voter, and J. D. Kress, " Structural Stability and Lattice Defects in Copper: Investigation by ab initio, tight-binding, and embedded-atom methods," Phys. Rev. B 63, 224106 (2001).
4. T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. Diaz de la Rubia, A. F. Voter, J. D. Kress, D. F. Richards, and J. B. Adams, "Highly optimized empirical potenital model of silicon," Modelling and Simulation in Mats. Sci. and Eng. 8, 825-841 (2000).
5. J. D. Kress, D. E. Hanson, A. F. Voter, C. L. Liu, X.-Y. Liu, and D. G. Coronell, "Molecular Dynamics Simulations of Cu and Ar Ion Sputtering of Cu (111) Surfaces," J. Vac. Sci. Tech. A 17, 2819-2825 (1999).
6. D. E. Hanson, J. D. Kress, and A. F. Voter, "Reactive ion etching of Si by CI, CI2 and Ar ions: molecular dynamics simulations with comparisons to experiment," J. Vac. Sci. Tech. A 17, 1510-1513 (1999).
7. K. M. Beardmore, J. D. Kress, N. Gronbech-Jensen, A. R. Bishop, "Determination of the headgroup-gold(lll) potential surface for alkanethiol self-assembled monolayers by ab-initio calculation," Chem. Phys. Lett. 286, 40-45 (1998).

Charge transfer potential for silica
Modified Tersoff potential for silicon
Tersoff potential for Si-B
EAM potential for Zr-Ni
generalized EAM potential for Ru
Screened Tersoff potential for carbon
Morse potential for silicon clathrate
Bond-order potential for Fe-Cr-C

Materials
silica
silicon
boron in silicon
Zr-Ni metallic glass
Ru
amorphous carbon
silicon clathrate
Chromium carbide in iron

Bibliography
T. Kumagai, S. Hara, S. Izumi, S. Sakai, “Development of a bond-order type interatomic potential for Si-B systems”, Modeling and Simulation in Materials Science and Engineering, Vol. 14, pp.S29-S37 (2006).
T. Kumagai, S. Izumi, S. Hara, S. Sakai ,"Development of bond-order potentials that can reproduce the elastic constants and melting point of silicon for classical molecular dynamics simulation", Computational Materials Science,Vol.39, pp.457-464(2007)
T. Kumagai, S. Izumi, S. Hara, S. Sakai ,"Development of bond-order potentials that can reproduce the elastic constants and melting point of silicon for classical molecular dynamics simulation", Computational Materials Science,Vol.39, pp.457-464(2007).
T. Kumagai, D. Nikkuni, S. Hara, S. Izumi, S. Sakai ,"Development of interatomic potential for Zr-Ni amorphous systems", Materials Transactions,Vol.48, pp.1313-1321(2007).
T. Kumagai, S. Hara, J. Choi, S. Izumi, T. Kato ,"Development of empirical bond-order-type interatomic potential for amorphous carbon structures", Journal of Applied Physics,Vol.105article number64310 (2009).
S. Hara, T. Kumagai, S. Izumi, S. Sakai, "Multiscale analysis on the onset of nanoindentation-induced delamination: Effect of high-modulus Ru overlayer", Acta Materialia,Vol.57, pp.4209-4216(2009).
T. Kumagai, K. Nakamura, S. Yamada, T. Ohnuma, "Simple bond-order-type interatomic potential for an intermixed Fe-Cr-C system of metallic and covalent bondings in heat-resistant ferritic steels", Journal of Applied Physics, Vol.116, article number 4904447 (2014).
M. Arai, Y. Takahashi, T. Kumagai, "Determination of high-temperature elastoplastic properties of welded joints by indentation test", Materials at High Temperatures, Vol. 32, pp.475-482 (2015).
T. Kumagai, K. Nakamura, S. Yamada, T. Ohnuma, "Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics", Journal of Chemical Physics, Vol.145, article number 64702 (2016).

Finis-Sinclair and glue-type potentials

Materials
Pb-Bi-Ni, Al-Pb

Bibliography
A. Landa, P. Wynblatt, D. J. Siegel, J.B. Adams, O.N. Mryasov, and X.Y. Liu, Development of Glue-type Potentials for the Al-Pb System: Phase Diagram Calculation, Acta Mater. 48, 1753 (2000). DOI:10.1016/S1359-6454(00)00002-1.

A. Landa, P. Wynblatt, A. Girshick, V. Vitek, A. Ruban, and H. Skriver, Development of Finnis–Sinclair type Potentials for Pb, Pb–Bi, and Pb–Ni Systems: Application to Surface Segregation, Acta Mater. 46, 3027 (1998). DOI:10.1016/S1359-6454(97)00496-5.

A. Landa, P. Wynblatt, A. Girshick, V, Vitek, A. Ruban, and H. Skriver, Development of Finnis–Sinclair type potentials for the Pb–Bi–Ni system—II. Application to surface co-segregation, Acta Mater. 47, 2477 (1999). DOI:10.1016/S1359-6454(99)00105-6.

reactive potentials and coarse-grained models for energetic materials

Materials
Molecular crystals with C, H, N and O

Bibliography
1. Larentzos, Rice, Byrd, Weingarten, and Lill, J. Chem. Theory Comput., 2015, 11 (2), pp 381–391
2. Rice, Larentzos, Byrd, and Weingarten, J. Chem. Theory Comput., 2015, 11 (2), pp 392–405
3. Brennan, Lísal, Moore, Izvekov, Schweigert, and Larentzos, J. Phys. Chem. Lett., 2014, 5 (12), pp 2144–2149

Second nearest-neighbor MEAM (2NN MEAM)
2NN MEAM with charge equilibration (2NNMEAM+Qeq)

Materials
Please see https://cmse.postech.ac.kr/home_2nnmeam

Bibliography
Please see https://cmse.postech.ac.kr/home_2nnmeam

I got started fitting tight-binding models in 1995, doing a postdoc at Los Alamos. I fitted tight-binding parameters for silicon with 36 adjustable parameters to a DFT database using force-matching techniques. That code has been extended over the years to fit spline-based pair potentials, EAM, MEAM, SW (Stillinger-Weber), MEAM+SW, and EAM+SW models. The MEAM+SW model consists of a MEAM term added to a SW term. More recently we have experimented with MEAM(n) and MEAM(n)+SW models which contain multiple MEAM terms. My fitting code contains sophisticated local and global optimizers, and can fit models with several dozen splines or several hundred parameters to large databases, using an ordinary workstation-class computer for fitting. We use statistical techniques and uncertainty quantification to validate model performance.

Over the last seven years, I have been self-employed and have had contracts with Los Alamos National Laboratory and Lawrence Livermore National Laboratory. This has resulted in a variety of unpublished work. Please contact me if you are interested in any other contract work, consulting, or commercial ventures.

Materials
Silicon (tight-binding and MEAM)
BCC, HCP, and FCC metals (classical potentials)
Titanium -- MEAM to model phase transformations between BCC, HCP, and omega phases

Bibliography
Most of my work in fitting potentials has been unpublished, however see publication list on Google Scholar:
https://scholar.google.com/citations?user=N8bBup8AAAAJ&hl=en&oi=ao

The EDIP potential for carbon was developed with amorphous carbon in mind, but has since been applied to fullerenes, nanotubes, nanoporous carbon and nanodiamond. It contains a long-ranged repulsion but does not have a corresponding attractive term to capture van der Waals forces. It is available in both a stand-alone Fortran program, as well a LAMMPS module.

The potentials for oxide systems, namely SrTiO3, Sr(La)TiO3 and Y2Ti2O7, are conventional Buckingham-type potentials suitable for in packages such as DLPOLY, GULP and LAMMPS. All relevant parameters are available in publications. The only exception is the potential developed for MgO which follows the compressible ion formalism developed by Mark Wilson and Paul Madden. This requires a dedicated code.

Materials
C, SrTiO3, Sr(La)TiO3, Y2Ti2O7, MgO

Bibliography
https://scholar.google.com.au/citations?user=MN-h5P8AAAAJ

All potentials are of the EAM or Finnis-Sinclair types. A special attention was paid to the liquid structure, crystal defects and phase transformation data.

Materials
Al, Cu, Mg, Fe, Cr, Zr, Ti, Na, Ni, V, Sm.
Alloys containing elements listed above.

Bibliography
M.I. Mendelev, F. Zhang, Z. Ye, Y. Sun, M.C. Nguyen, S.R. Wilson, C.Z. Wang and K.M. Ho, MSMSE 23, 045013 (2015).
S.R. Wilson and M.I. Mendelev, Philosophical Magazine 95, 224 - 241 (2015).M.I. Mendelev, M.J. Kramer, S.G. Hao, K.M. Ho and C.Z. Wang, Phil. Mag 92, 4454-4469 (2012).
M.I. Mendelev, M. Asta, M.J. Rahman and J.J. Hoyt, Phil. Mag. 89, 3269-3285 (2009).
M.I. Mendelev, M.J. Kramer, R.T. Ott, D.J. Sordelet, D. Yagodin and P. Popel, Phil. Mag. 89, 967-987 (2009).
M.I. Mendelev, M.J. Kramer, C.A. Becker and M. Asta, Phil. Mag. 88, 1723 - 1750 (2008).
M.I. Mendelev and G.J. Ackland, Phil. Mag. Letters 87, 349-359 (2007).
G.J. Ackland, M.I. Mendelev, D.J. Srolovitz, S. Han and A.V. Barashev, J. Phys.: Condens. Matter 16, S2629-S2642 (2004).
M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun and M. Asta, Phil. Mag. 83, 3977-3994 (2003).
M.I. Mendelev and D.J. Srolovitz, Phys. Rev. B, 66, 014205 (2002).
A. Fortini, M.I. Mendelev, S. Buldyrev and D.J. Srolovitz, J. Appl. Phys. 104, 074320 (2008).

MS-MEAM potentials for hcp metals

Materials
Ti, working on Zr

EAM, ADP, special

Materials
Al, Ag, Ni, Cu, Fe, Au, Co, Cr; Cu-Ag, Ni-Al, Ti-Al, Cu-Ta, Ni-Al-Co

Four-body potential for silicon clusters and surfaces

Materials
Silicon.
The potential may also be adapted to model other semiconductors.

Bibliography
Potential model for silicon clusters
AD Mistriotis, N Flytzanis, SC Farantos (1989)
Physical Review B 39 (2), 1212

Model potential for silicon clusters and surfaces
AD Mistriotis, GE Froudakis, P Vendras, N Flytzanis (1993)
Physical Review B 47 (16), 10648

Simulation of the melting behavior of small silicon clusters
PT Dinda, G Vlastou-Tsinganos, N Flytzanis, AD Mistriotis (1995)
Physical Review B 51 (19), 13697

The melting behaviour of small silicon clusters
PT Dinda, G Vlastou-Tsinganos, N Flytzanis, AD Mistriotis (1994)
Physics Letters A 191 (3), 339-345

Reproduction of quantum tight-binding effects in silicon clusters by a four-body classical model
AD Mistriotis, AD Zdetsis, GE Froudakis, M Menon (1993)
Journal of Physics: Condensed Matter 5 (34), 6183

Nonlinear Structures in Silicon Clusters
N Flytzanis, A Mistriotis, S Farantos (1989)
Le Journal de Physique Colloques 50 (C3), C3-89-C3-93

Quantum-based GPT and MGPT potentials for metals and alloys. Generalized pseudopotential theory (GPT) provides a first-principles approach to transferable multi-ion interatomic potentials for transition metals within DFT quantum mechanics. In mid-period transition metals, a simplified model GPT (MGPT) has been developed using canonical d bands to allow analytic forms and large-scale atomistic simulations. Recent advances have led to a more general matrix representation of MGPT beyond canonical bands, allowing improved accuracy, extensions to f-electron actinide metals and series-end transition metals, an order of magnitude increase in computational speed for MD simulations, and the development of electron-temperature-dependent potentials. In addition, in the appropriate limit, GPT can also be used to calculate first-principles many-body central-force potentials for non-transition metals as well. The fast matrix MGPT is now implemented as a USER-MGPT package on LAMMPS. This package can also run non-transition-metal GPT potentials.

Materials
Most elemental metals and Al-TM alloys for 3d transition metals.

Current open-source availability: Ta, Mo and V over wide volume ranges as part of the USER-MGPT package on LAMMPS

Coming soon: selected additional GPT and MGPT potentials are being reformatted and updated for inclusion on LAMMPS

Bibliography
https://scholar.google.com/citations?user=nWuHgC8AAAAJ&hl=en
https://www.researchgate.net/profile/John_Moriarty2

A few key papers:

Efficient Wide-Range Calculation of Free Energies in Solids and Liquids using Reversible Scaling Molecular Dynamics
J. A. Moriarty and J. B. Haskins, Phys. Rev. B 90, 054113 (2014)

Quantum-Mechanical Interatomic Potentials with Electron Temperature for Strong Coupling Transition Metals
J. A. Moriarty, R. Q. Hood and L. H. Yang, Phys. Rev. Lett. 108, 036401 (2012)

Robust Quantum-Based Interatomic Potentials for Multiscale Modeling in Transition Metals
J. A. Moriarty, L. X. Benedict, J. N. Glosli, R. Q. Hood, D. A. Orlikowski, M. V. Patel, P. Söderlind, F. H. Streitz, M. Tang and L. H. Yang, J. Mater. Research 21, 563 (2006)

Quantum-Based Atomistic Simulation of Materials Properties in Transition Metals
J. A. Moriarty, J. F. Belak, R. E. Rudd, P. Söderlind, F. H. Streitz, and L. H. Yang, J. Phys.: Condens. Matter 14, 2825 (2002)

First-Principles Interatomic Potentials for Transition-Metal Aluminides: Theory and Trends across the 3d Series
J. A. Moriarty and M. Widom, Phys. Rev. B 56, 7905 (1997)

First-Principles Interatomic Potentials for Transition-Metal Surfaces
J. A. Moriarty and R. Phillips, Phys. Rev. Lett. 66, 3036 (1991)

Analytic Representation of Multi-Ion Interatomic Potentials in Transition Metals
J. A. Moriarty, Phys. Rev. B 42, 1609 (1990)

Density-Functional Formulation of the Generalized Pseudopotential Theory. III. Transition-Metal Interatomic Potentials
J. A. Moriarty, Phys. Rev. B 38, 3199 (1988)

charge-transfer potentials including those describing redox reactions, generalizations of embedded-atom potentials

Bibliography
S. V. Sukhomlinov and M. H. Müser, Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state, J. Chem. Phys. 143, 224101 (2015). http://scitation.aip.org/content/aip/journal/jcp/143/22/10.1063/1.4936575

Jari Jalkanen and Martin H. Müser, Systematic analysis and modification of embedded-atom potentials: Case study of copper, Model. Simul. Mater. Sc. Eng. 23, 074001 (2015). http://dx.doi.org/10.1088/0965-0393/23/7/074001

W. B. Dapp and M. H. Müser, Redox reactions with empirical potentials: Atomistic battery discharge simulations,
J. Chem. Phys. 139, 064106 (2013). http://dx.doi.org/10.1063/1.4817772

L. T. Kong, C. Denniston, M. H. Müser, and Y. Qi, Non-bonded force field for the interaction between metals and organic molecules: A case study of olefins on aluminum, Phys. Chem. Chem. Phys. 11, 10195-10203 (2009). http://dx.doi.org/10.1039/B906874K

We develop Tersoff-Brenner-like potentials and EAM-like potentials.

Materials
PtC, GaAs, GaN, ZnO, WBeCH(He), WN, FeCrC, FeH, Fe-He. The potentials are all reactive and include potentials for the pure elements.

Bibliography
http://www.acclab.helsinki.fi/~knordlun/publications_txt.html

Interatomic potentials using two approaches:
* Implanted Neural Network (INN) potentials based on artificial neural networks (ANN) that represent the potential energy surface by capturing any type of bonding in the material of interest.
* Embedded-atom method (EAM) type potential that describes the interactions between the atoms in metals and their alloys reliably.
Note: EAM potential generation code using parallel "Elitist Learning" method within Adaptive Particle Swarm Optimisation (APSOgenEAM) can be accessed at https://github.com/berkonat/APSOgenEAM

Materials
Li-Si, Cu-Ni

Bibliography
B. Onat and S. Durukanoglu, "An optimized interatomic potential for Cu-Ni alloys with the embedded-atom method," J. Phys.: Condens. Matter 26, 035404 (2014). http://dx.doi.org/10.1088/0953-8984/26/3/035404
List of publications: http://scholar.google.com/citations?user=wItVun8AAAAJ&hl=en

Coarse-grained, point-dipole, shifted-force.

Materials
Water, lipids.

Bibliography
https://scholar.google.com/citations?hl=en&user=GM1Z32oAAAAJ&view_op=list_works&gmla=AJsN-F5ttwKWWMRrJLpqF41XaNhvdfjB2DfaGVHufVx576z4sCwZqeplkV51TK42GZMKZs1XWOUB___fMT1rEKILdNduTzaJ6RJpJ3FTVaOnfySuZxS5hZF2WZ5bhI817ndTaM9yuaqT

EAM

Materials
Zr, Fe/Cu

Bibliography
A many-body potential for $\alpha$-Zr. Application to defect properties.
R.C. Pasianot, A.M. Monti, J. Nucl. Mater. Vol.264, 198 (1999).

Interatomic potentials consistent with thermodynamics: The Fe-Cu system.
R.C. Pasianot, L. Malerba, J. Nucl. Mater. Vol.360, 118 (2007).

Screened empirical bond-order potential and embedded atom potentials

Materials
C, H, Cu, Au

Bibliography
https://scholar.google.com/citations?user=9oWKrs4AAAAJ

Charge Optimized Many Body (COMB) potentials; distributed in LAMMPS

Materials
Si-SiO2, N-C-O-H, Zr-ZrO2-O2-H2-H20, U-UO2, Hf-HfO2, Ti-Tin-TiC-TiO2, Cu-CuO, Ni-Al, Zn-O

Bibliography
* J. A. Martinez, A. Chernatynskiy, D. E. Yilmaz, T. Liang (梁涛), S. B. Sinnott and S. R. Phillpot, Potential Optimization Software for Materials (POSMat), Computer Physics Communications (to be submitted, July 10 2015; returned for major revision October 18 2015; resubmitted November 30 2015; accepted January 31, 2016). doi:10.1016/j.cpc.2016.01.015.
* 11. A. Kumar, A. Chernatynskiy, T. Liang, K. Choudhary, M. Noordhoek, Y.-T. Cheng, S. R. Phillpot and S. B. Sinnott, Charge Optimized Many Body (COMB) Potential for Dynamical Simulation of the Ni-Al Phases, Journal of Physics Condensed Matter 27, 336302 (2015). http://dx.doi.org/10.1088/0953-8984/27/33/336302.
* K. Choudhary, T. Liang, A. Chernatynskiy, S. R. Phillpot, and S. B. Sinnott, Charge Optimized Many-Body (COMB) Potential for Al2O3 Materials, Interfaces, and Nanostructures, Journal of Physics Condensed Matter, 27, 305004 (2015). http://dx.doi.org/10.1088/0953-8984/27/30/305004
* 2. K. Choudhary, T. Liang, A. Chernatynskiy, Z. Lu, A. Goyal, S. R. Phillpot, and S. B. Sinnott, Charge Optimized Many-Body Potential for Aluminum, Journal of Physics: Condensed Matter, 27, 015003 (2015). DOI: http://dx.doi.org/10.1088/0953-8984/27/1/015003
* Y.-T. Cheng, T. Liang, J. A. Martinez, S. R. Phillpot, and S. B. Sinnott, A Charge Optimized Many-Body Potential for Titanium Nitride (TiN), Journal of Physics: Condensed Matter 26, 265004 (2014). doi:10.1088/0953-8984/26/26/265004
* M. J. Noordhoek, T. Liang (梁涛), Tsu-Wu Chiang (蔣祖武), S. B. Sinnott, and S. R. Phillpot, Mechanisms of Zr Surface Corrosion Determined via Molecular Dynamics Simulations with Charge-Optimized Many-Body (COMB) Potentials, Journal of Nuclear Materials 452, 285-295 (2014). http://dx.doi.org/10.1016/j.jnucmat.2014.05.023
* Y.-T. Cheng, T.R. Shan, T. Liang, R. K. Behera, Simon R. Phillpot, and Susan B. Sinnott, A Charge Optimized Many-Body Potential for Titanium and Titania, Journal of Physics Condensed Matter, 26 315007 (2014). doi:10.1088/0953-8984/26/31/315007
* Y.-T. Cheng, T. Liang, S.R. Phillpot, and S. B. Sinnott, “Charge transfer potentials”, in Computational Catalysis, Ed. by A. Asthagiri and M. Janik, p.244-260, Royal Society of Chemistry, Cambridge UK, (2014). ISBN 978-1-84973-451-6. DOI:10.1039/9781849734905-00244
* Tao Liang, Tzu-Ray Shan, Yu-Ting Cheng, Bryce D. Devine, Mark Noordhoek, Yangzhong Li, Zizhe Lu, Simon R. Phillpot and Susan B. Sinnott, Classical Atomistic Simulations of Surfaces and Heterogeneous Interfaces with Charge-Optimized Many Body Potentials, Materials Science and Engineering Reports, 74 255-279 (2013).
* Yangzhong Li (李扬中), Tao Liang (梁涛), Susan B. Sinnott and Simon R. Phillpot*, A Charge Optimized Many-Body (COMB) Potential for the U-UO2 System. Journal of Physics: Condensed Matter, 25 505401 (2013).
* J. A. Martinez, D. Yilmaz, T. Liang, S. B. Sinnott and S. R. Phillpot, Fitting Interatomic Potentials, Current Opinions in Solid State and Materials Science, 17, 263-270 (2013).
* Mark J. Noordhoek, Tao Liang, Zizhe Lu, Tzu-Ray Shan, Susan B. Sinnott, and Simon R. Phillpot, Charge-Optimized Many-Body (COMB) Potential for Zirconium, Journal of Nuclear Materials 441, 274-279 (2013).
* Tao Liang, Yun Kyung Shin, Yu-Ting Cheng, Dundar E. Yilmaz, Karthik Vishnu, Osvalds Verners, Chenyu Zou, Simon R. Phillpot, Susan B. Sinnott and Adri C. T. van Duin, Reactive Potentials for Advanced Atomistic Simulations, Annual Review of Materials Research 43, 109-130 (2013) DOI: 10.1146/annurev-matsci-071312-121610.
* T. Liang, B. Devine, S. R. Phillpot and S. B. Sinnott, A variable charge reactive potential for hydrocarbons to simulate organic metal interactions, Journal of Physical Chemistry A 116, 7976(2012).
* Y.-T. Cheng, T.-R. Shan, B. Devine, D. W. Lee, T. Liang, B. Brooks-Hinojosa, S. R. Phillpot, A. R. Asthagiri, and S. B. Sinnott, Atomistic Simulations of the Adsorption and Mobility of Cu Adatoms on ZnO Surfaces using COMB Potentials, Surface Science 606 1280 (2012).
* Yun Kyung Shin, Tzu-Ray Shan, Tao Liang, Mark Noordhoek, Susan B. Sinnott, Adri C. T. van Duin and Simon R. Phillpot, Variable Charge Many-Body Interatomic Potentials, MRS Bulletin 37, 504-212 (2012).
* Yangzhong Li (李扬中), Tzu-Ray Shan (單子睿), Tao Liang (梁涛), Susan B. Sinnott, and Simon R. Phillpot, Classical Interatomic Potential for Uranium Metal, Journal of Physics: Condensed Matter 24 235403 (2012).
* B. Devine, T.-R. Shan, Y.-T. Cheng, A. J. H. McGaughey, M. Lee, S. R. Phillpot and S. B. Sinnott, Atomistic Simulations of Copper Oxidation and Cu/Cu2O Interfaces Using COMB Potentials, Physical Review B 84, 125308 (2011).
* Tzu-Ray Shan (單子睿), Bryce D. Devine, Simon R. Phillpot, and Susan B. Sinnott, Molecular Dynamics Study of the Adhesion of Cu/SiO2 Interfaces using a Variable Charge Interatomic Potential, Physical Review B 83, 115327 (2011).
* T.-R. Shan, B. D. Devine, J. M. Hawkins, A. Asthagiri, S. R. Phillpot and S. B. Sinnott, Second Generation Charge Optimized Many-Body (COMB) Potential for Si/SiO2 and Amorphous Silica, Physical Review B 82, 235302 (2010).
* T.-R. Shan, T. K. Kemper, S. B. Sinnott and S. R. Phillpot, “Empirical Charge Optimized Many Body Potential for Hafnium and Hafnium Oxide Systems”, Physical Review B 81 125328 (2010).
* T. Liang, S. R. Phillpot, and S. B. Sinnott, “Parameterization of a Many-Body Potential for Mo-S Systems”, Physical Review B 79, 245110 (2009) 14 pages.
* J. Yu, S. B. Sinnott and S. R. Phillpot, “Optimized Many Body Potentials for fcc Metals” Phil. Mag. Lett. 89, 136-144 (2009).
* S. R. Phillpot and S. B. Sinnott, “Simulating Multifunctional Structures”, Science 325, 1634-1635 (2009).

The embedded atom method and the angular dependent potentials for metals and alloys are being developed by our group.

Materials
Ni-Al-Co, Ta and CuTa

Bibliography
https://scholar.google.com/citations?user=uZv71p0AAAAJ&hl=en

Kernel-based machine learning models for fast and accurate estimation of electronic structure calculations outcomes.

Bibliography
* Matthias Rupp: Machine Learning for Quantum Mechanics in a Nutshell, International Journal of Quantum Chemistry, 115(16): 1058–1073, 2015. DOI http://dx.doi.org/10.1002/qua.24954
* Matthias Rupp, Raghunathan Ramakrishnan, O. Anatole von Lilienfeld: Machine Learning for Quantum Mechanical Properties of Atoms in Molecules, Journal of Physical Chemistry Letters, 6(16): 3309–3313, 2015. DOI http://dx.doi.org/10.1021/acs.jpclett.5b01456
* John C. Snyder, Matthias Rupp, Katja Hansen, Klaus-Robert Müller, Kieron Burke: Finding Density Functionals with Machine Learning, Physical Review Letters, 108(25): 253002, 2012. DOI http://dx.doi.org/10.1103/PhysRevLett.108.253002
* Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller, O. Anatole von Lilienfeld: Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning, Physical Review Letters, 108(5): 058301, 2012. DOI http://dx.doi.org/10.1103/PhysRevLett.108.058301

Complete list at https://mrupp.info/publications.html

Effective Medium Theory potentials for metallic systems. Similar in spirit to the Embedded Atom Method.
Currently also looking at COMBS type potentials with a student.

Materials
Ni, Cu, Pd, Ag, Pt, Au.
Pt alloys with Y, Ca, Sr, Mg, Sc

Charge-Optimized Many-Body Potentials (COMB): Developed the 2nd generation formalism and implemented in LAMMPS. Implemented the 3rd generation in LAMMPS.
Reactive Force Field (ReaxFF): Parameterized for a couple of organic/inorganic energetic materials.

Materials
COMB: Si-SiO2, N-C-O-H, Zr-ZrO2-O2-H2-H20, U-UO2, Hf-HfO2, Ti-Tin-TiC-TiO2, Cu-CuO, Ni-Al, Zn-O
ReaxFF: Ammonium Nitrate; HNS; CL20.

EAM

Materials
Al, Au, Ni, Cu, Ca, Sr, Pt, Pd, Pb, Ta, Zr-Cu, Zr-Cu-Al, La-Cu-Al, Pd-Si, Ni-P, Mg-Y....

Materials
Ta, Al-Pb, metal-organic frameworks (MOFs) containing coordinately unsaturated metal sites

Bibliography
A. Landa, P. Wynblatt, D. J. Siegel, J.B. Adams, O.N. Mryasov, and X.Y. Liu, Development of Glue-type Potentials for the Al-Pb System: Phase Diagram Calculation, Acta Mater. 48, 1753 (2000). DOI:10.1016/S1359-6454(00)00002-1

Y. Li, D. J. Siegel, J. B. Adams, X-Y Liu, Embedded-Atom Method Ta Potential Developed by the Force-Matching Method, Phys. Rev. B 67, 125101 (2003). DOI: 10.1103/PhysRevB.67.125101

H. S. Koh, M. K. Rana, A. Wong-Foy and D. J. Siegel, Predicting Methane Storage in Open-Metal-Site MOFs,
J. Phys. Chem. C, 119, 13451 (2015). DOI:10.1021/acs.jpcc.5b02768

Charge optimized many-body (COMB) potentials and reactive empirical bond-order (REBO) potentials.

Materials
Ti, TiO2, TiN, Al, Al2O3, AlN, Zn, ZnO, Zr, ZrO2, C (diamond, graphene, graphite), polymers (C-H-O-N), H2O, Cu, Cu2O, CuO, Pt, platinum oxide, U, UO2

Bibliography
https://scholar.google.com/citations?user=n1DHIIkAAAAJ&hl=en

We have developed a new Multi-State MEAM model for Ti. It is now included in KIM.

Materials
Titanium

Bibliography
Paper describing MS-MEAM Ti potential is under review. The MS-MEAM methodology is given in "Multistate modified embedded atom method," Baskes et al, PHYSICAL REVIEW B 75, p. 094113 (2007)

EAM-, ADP-, MEAM-potentials created by the force-matching method (using the potfit code). Electron-temperature-dependent potential for gold.

Materials
Mo, Au, U, U-Mo, UN, TiH, Zr-Nb, Si-Au

Bibliography
Researcher ID: http://www.researcherid.com/rid/B-8162-2013
Google Scholar: https://scholar.google.ru/citations?user=jXSMZW0AAAAJ&hl=ru
Researchgate: https://www.researchgate.net/profile/Sergey_Starikov

We have developed potentials for oxides and metals in the past. Currently we have a small effort on ReaxFF potentials for electrochemistry.

My group develops a versatile potential fitting code (for, e.g., EAM, MEAM, Analytic Bond Order, Tersoff, and user-defined potential models) in collaboration with Professor Paul Erhart, Chalmers University.

Finnis-Sinclair type potentials for FCC metals and alloys.

They were developed for computer simulations in which van der Waals type interactions between well separated atomic clusters are as important as the description of metallic bonding at short range. The potentials always favour f.c.c. and h.c.p. structures over the b.c.c. structure. They display convenient scaling properties for both length and energy, and a number of properties of the perfect crystal may be derived analytically.

Materials
10 FCC metals and their binary alloys: Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au, Pb, Al

Bibliography
“Long-range Finnis-Sinclair potentials”, A.P. Sutton and J. Chen, Phil. Mag. Letts., vol. 61, 139 (1990).

“Long-range Finnis-Sinclair potentials for f.c.c. metallic alloys”, H. Rafii-Tabar and A.P. Sutton, Phil. Mag. Letts., vol. 63, 217 (1991).

Ellad Tadmor is a Professor of Aerospace Engineering and Mechanics at the University of Minnesota. He received his B.Sc. and M.Sc. in Mechanical Engineering from the Technion - Israel Institute of Technology in 1987 and 1991, and his Ph.D. from Brown University (USA) in 1996. He pioneered computer simulation methods and theories that span multiple length and time scales to predict the behavior of materials and nanodevices, including 2D materials, from their atomic structure. He has published over 75 papers in this area and two graduate-level textbooks. He serves on the Editorial Board of the Journal of Elasticity. Prof. Tadmor is the Director the NSF Open Knowledgebase of Interatomic Models (OpenKIM) and the PI of the ColabFit Project which extends OpenKIM functionality to machine learning models.

Empirical and machine learning interatomic potentials with an emphasis on 2D material systems.

Materials
Graphene, MoS2, Si.

Bibliography
- M. Wen, Y. Afshar, R. S. Elliott and E. B. Tadmor, "KLIFF: A framework to develop analytic and machine learning interatomic potentials", Computer Physics Communications, 272, 108218 (2022).
- M. Wen and E. B. Tadmor, "Uncertainty quantification in molecular simulations with dropout neural network potentials", npj Computational Materials, Vol 6, 124 (2020)
- M. Wen and E. B. Tadmor, "Hybrid neural network potential for multilayer graphene", Phys. Rev. B, Vol 100, 195419 (2019).
- M. Wen, S. Carr, S. Fang, E. Kaxiras and E. B. Tadmor, "Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene sturctures", Phys. Rev. B, Vol 98, 235404 (2018).
- M. Wen, J. Li, P. Brommer, R. S. Elliott, J. P. Sethna and E. B. Tadmor, "A KIM-compliant Potfit for fitting sloppy interatomic potentials: Application to the EDIP model for silicon", Model. Simul. Mater. Sci. Eng., Vol 25, 014001 (2017).
- M. Wen, S. M. Whalen, R. S. Elliott and E. B. Tadmor, "Interpolation Effects in Tabulated Interatomic Potentials", Model. Simul. Mater. Sci. Eng., Vol 23, 074008 (2015).

Style snap computes interactions using the spectral neighbor analysis potential (SNAP) (Thompson). Like the GAP framework of Bartok et al. (Bartok2010), (Bartok2013) it uses bispectrum components to characterize the local neighborhood of each atom in a very general way. The mathematical definition of the bispectrum calculation used by SNAP is identical to that used of compute sna/atom. In SNAP, the total energy is decomposed into a sum over atom energies. The energy of atom i is expressed as a weighted sum over bispectrum components. See publication and LAMMPS doc page listed below for more information.

Materials
Ta

Bibliography
A. P. Thompson , L.P. Swiler, C.R. Trott, S.M. Foiles, and G.J. Tucker, "Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials," J. Comp. Phys., 285 316 (2015) .

SNAP potential in LAMMPS: https://lammps.sandia.gov/doc/pair_snap.html

Dipole model potential by Tangney and Scandolo
Angular dependent potential model by Mishin

Materials
YSZ (Yttria-Stabilized Zirconia), Neodymium magnet, SiC

Bibliography
"Shell model potential for PbTiO3 and its applicability to surfaces and domain walls"
T. Shimada, K. Wakahara, Y. Umeno and T. Kitamura
(Journal of Physics Condensed Matter, Vol. 20 (2008), 325225 (11pp))

"Development of interatomic potential for Nd-Fe-B permanent magnet and evaluation of magnetic anisotropy near interface and grain boundary"
A. Kubo, J. Wang and Y. Umeno
(Modelling and Simulation in Materials Science and Engineering, Vol. 22, No.6 (2014), 065014

"Development of a new dipole model: interatomic potential for yttria-stabilized zirconia for bulk and surface"
A.M. Iskandarov, A. Kubo and Y. Umeno
(Journal of Physics: Condensed Matter 27 (2015) 015005 (9pp)

ReaxFF reactive force fields - bond order-based reactive force fields that include a polarizable charge calculation.

Materials
Almost the entire periodic table - see

Senftle, T., Hong, S., Islam, M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M., Aktulga, H. M., Verstraelen, T., Grama, A. Y., and van Duin, A. C. T., 2016. The ReaxFF Reactive Force-field: Development, Applications, and Future Directions. Nature Computational Materials 2, 15011.

for a recent review.

Bibliography
Key references:

van Duin, A. C. T., Dasgupta, S., Lorant, F., and Goddard, W. A., 2001. ReaxFF: A reactive force field for hydrocarbons. Journal of Physical Chemistry A 105, 9396-9409.
Chenoweth, K., van Duin, A. C. T., and Goddard, W. A., 2008. ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. Journal of Physical Chemistry A 112, 1040-1053.

https://scholar.google.com/citations?user=4yr5dRcAAAAJ&hl=en

Bond order potentials for transition BCC metals. In the case of Fe the ferromagnetism is included via Stoner's model of itinerant magnetism.
The potentials are based on tight-binding but in real space and thus no periodic boundary conditions are required.
Only dd bonds are included explicitly but the effect of s electrons is included via screening of dd bond integrals.
At present the potentials are numerical and thus the relevant code has to be obtained from the authors.
The important part is the charge neutrality that represents an approximation to self consistency
and is adjusted during the calculation.

Materials
V, Nb, Ta, Cr, Mo, W and ferromagnetic Fe

Bibliography
Reviews:
M. W. Finnis, Prog. Mater. Sci. 52,133 (2007)
M. Aoki, D. Nguyen-Manh, D. G. Pettifor, and V. Vitek, Prog. Mater. Sci. 52,154 (2007).
T. Hammerschmidt, R. Drautz and D. G. Pettifor D G, Int. J. Mater. Res. 100 1479 (2009)

Most recent papers dealing with all transition metals studied:
Yi-Shen Lin, M. Mrovec and V. Vitek, Modelling and Simulation in Materials Science and Engineering 24, 085001 (2016)
Yi-Shen Lin, M. Mrovec and V. Vitek, Phys. Rev. B 93, 214107 (2016)

We develop Machine Learning models of atomic forces for arbitrary chemical systems. The models are trained on electronic structure results obtained for representative and relevant samples of chemical space. The underlying goal is to increasingly replace the ab initio calculation of forces by successively trained machine learning models.

Materials
We have developed such models for carbon and hydrogen atoms in organic materials. Other materials will follow.

Bibliography
"Machine Learning for Quantum Mechanical Properties of Atoms in Molecules", M. Rupp, R. Ramakrishnan, O. A. von Lilienfeld,
J. Phys. Chem. Lett. 6 3309 (2015). arxiv.org/abs/1505.00350

a MEAM potential for Au-Ge system that is fitted to the binary phase diagram.

Materials
Ge, Au

The XIAO Research Group is interested in the de novo discovery of novel materials for energy and chemical engineering applications.

I develop EAM, bond-order and multibody potentials (such as Stillinger-Weber) for a variety of systems. Examples include:
- EAM potential for studying the atomic scale structure of sputtered multilayers and misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers.
-Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te.
- - A modified Stillinger-Weber potential for TlBr, and its polymorphic extension.
- Analytical bond order potentials for various materials.

Materials
Metals, metal/metal oxide systems, CoFe/NiFe multilayersm, Cd-Te binary systems, Cd-Zn-Te ternary system, II-VI elements (Zn-Cd-Hg-S-Se-Te), Cd-Te-Se ternary system, TlBr and polymorphs

Bibliography
- X. W. Zhou, H. N. G. Wadley, R. A. Johnson, D. J. Larson, N. Tabat, A. Cerezo, A. K. Petford-Long, G. D. W. Smith, P. H. Clifton, R. L. Martens, and T. F. Kelly, "Atomic scale structure of sputtered metal multilayers", Acta Mater., Vol 49, 4005-4015, 2001.
- X. W. Zhou, H. N. G. Wadley, J.-S. Filhol, and M. N. Neurock, "Modified charge transfer–embedded atom method potential for metal/metal oxide systems", Phys. Rev. B, Vol. 69, 035402, 2004.
- X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers", Phys. Rev. B, Vol. 69, 144113, 2004.
- D. K. Ward, X. W. Zhou, B. M. Wong, F. P. Doty, and J. A. Zimmerman, "Analytical bond-order potential for the cadmium telluride binary system", Phys. Rev. B., Vol. 85, 115206, 2012.
- D. K. Ward, X. W. Zhou, B. M. Wong, F. P. Doty, and J. A. Zimmerman, "Analytical bond-order potential for the Cd-Zn-Te ternary system", Phys. Rev. B, Vol. 86, 245203, 2012.
- Donald K. Ward, Xiaowang Zhou, Bryan M. Wong, and F. Patrick Doty, "A refined parameterization of the analytical Cd–Zn–Te bond-order potential", J. Mol. Model., Vol. 19, 5469-5477, 2013.
- X. W. Zhou, D. K. Ward, J. E. Martin, F. B. van Swol, J. L. Cruz-Campa, and D. Zubia, "Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te", Phys. Rev. B, Vol. 88, 085309, 2013.
- X. W. Zhou, M. E. Foster, F. B. van Swol, J. E. Martin, and Bryan M. Wong, "Analytical Bond-Order Potential for the Cd−Te−Se Ternary System", J. Phys. Chem., Vol. 118, 20661−20679, 2014.
- X. W. Zhou, M. E. Foster, Reese Jones, P. Yang, H. Fan, and F. P. Doty, "A Modified Stillinger-Weber Potential for TlBr, and Its Polymorphic Extension", J. Mater. Sci. Res., Vol. 4, 15-32, 2015.