Excited-State Densities from Time-Dependent Density Functional Response Theory.

ABSTRACT: While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting densities in real space obtained with different exchange-correlation functional approximations or how nonadiabatic approximations developed for energies of states of double-excitation character perform for their densities. Here we derive an expression directly in real space for the excited-state density, which includes the case of nonadiabatic kernels and consequently is able, for the first time, to yield densities of states of double-excitation character. Under some well-defined simplifications, we compare the performance of the local-density approximation an

SUBMITTER: Baranova A 

PROVIDER: S-EPMC12573763 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature