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cond-mat.mtrl-sci2023
Developments and Further Applications of Ephemeral Data Derived Potentials
Pascal T. Salzbrenner, Se Hun Joo, Lewis J. Conway +5
Machine-learned interatomic potentials are fast becoming an indispensable tool in computational materials science. One approach is the ephemeral data-derived potential (EDDP), whic…
cond-mat.mtrl-sci2023
Atoms, dimers, and nanoparticles from orbital-free density-potential functional theory
Martin-Isbjörn Trappe, William C. Witt, Sergei Manzhos
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of lar…