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physics.chem-ph2023★ 19 cited
Grad DFT: a software library for machine learning enhanced density functional theory
Pablo A. M. Casares, Jack S. Baker, Matija Medvidovic +2
Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it s…
physics.chem-ph2020★ 19 cited
Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model
Gabriel Gil, Silvio Pipolo, Alain Delgado +2
We develop an extension of the time-dependent equation-of-motion formulation of the polarizable continuum model (EOM-TDPCM) to introduce nonequilibrium cavity field effects in quan…