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physics.chem-ph2024
Neural network distillation of orbital dependent density functional theory
Matija Medvidović, Jaylyn C. Umana, Iman Ahmadabadi +3
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component…
physics.chem-ph2024★ 3 cited
Cavity-Born Oppenheimer Approximation for Molecules and Materials via Electric Field Response
John Bonini, Iman Ahmadabadi, Johannes Flick
We present an ab initio method for computing vibro-polariton and phonon-polariton spectra of molecules and solids coupled to the photon modes of optical cavities. We demonstrate th…