Excited-State Forces with the Gaussian and Augmented Plane Wave Method for the Tamm-Dancoff Approximation of Time-Dependent Density Functional Theory.

ABSTRACT: Augmented plane wave methods enable an efficient description of atom-centered or localized features of the electronic density, circumventing high energy cutoffs and thus prohibitive computational costs of pure plane wave formulations. To complement existing implementations for ground-state properties and excitation energies, we present the extension of the Gaussian and augmented plane wave method to excited-state nuclear gradients within the Tamm-Dancoff approximation of time-dependent density functional theory and its implementation in the CP2K program package. Benchmarks for a test set of 35 small molecules demonstrate that maximum errors in the nuclear forces for excited states of singlet and triplet spin multiplicity are smaller than 0.1 eV/Å. The method is furthermore applied to the c

SUBMITTER: Sertcan Gokmen B 

PROVIDER: S-EPMC11474744 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature