Username:
jdk

Title:
Dr.

First Name:
Joel

Last Name:
Kress

Published Name:
Joel D. Kress

OpenKIM User ID:
f15f5ddf-8896-4f23-a4de-d96898caab64

Email:
jdk@lanl.gov

Institution:
Los Alamos National Laboratory

Department:
Theoretical Division

Country:
US

Website:


Biography:


Description of Work:
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). 


Contributor of the following OpenKIM content:


Developer of the following OpenKIM content:
EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_005
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_000
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_001
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002
MEAM_LAMMPS__MD_249792265679_000
MEAM_LAMMPS__MD_249792265679_001
MEAM_LAMMPS__MD_249792265679_002
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000


Implementer of the following OpenKIM content: