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• W4309235940 abstract "The Hohenberg-Kohn theorem of density-functional theory establishes the existence of a bijection between the ground-state electron density and the external potential of a many-body system. This guarantees a one-to-one map from the electron density to all observables of interest including electronic excited-state energies. Time-Dependent Density-Functional Theory (TDDFT) provides one framework to resolve this map; however, the approximations inherent in practical TDDFT calculations, together with their computational expense, motivate finding a cheaper, more direct map for electronic excitations. Here, we show that determining density and energy functionals via machine learning allows the equations of TDDFT to be bypassed. The framework we introduce is used to perform the first excited-state molecular dynamics simulations with a machine-learned functional on malonaldehyde and correctly capture the kinetics of its excited-state intramolecular proton transfer, allowing insight into how mechanical constraints can be used to control the proton transfer reaction in this molecule. This development opens the door to using machine-learned functionals for highly efficient excited-state dynamics simulations." @default.
• W4309235940 created "2022-11-25" @default.
• W4309235940 creator A5011746218 @default.
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• W4309235940 date "2022-11-17" @default.
• W4309235940 modified "2023-10-05" @default.
• W4309235940 title "Machine learning the Hohenberg-Kohn map for molecular excited states" @default.
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• W4309235940 doi "https://doi.org/10.1038/s41467-022-34436-w" @default.
• W4309235940 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36396634" @default.
• W4309235940 hasPublicationYear "2022" @default.
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