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physics.chem-ph2025
Field theoretic atomistics: Learning thermodynamic and variational surrogate to density functional theory
Sambit Das, Bikash Kanungo, Arghadwip Paul +1
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the elec…
physics.chem-ph2024
MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
Andrej AntalÃk, Andrea Levy, Sonata KvedaraviÄiÅ«tÄ +13
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory.…