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)