A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems.

ABSTRACT: Nonadiabatic molecular dynamics simulations provide a theoretical understanding of various excited-state processes in photochemistry, offering access to band widths, radiative or nonradiative relaxation and corresponding lifetimes, excited-state energies, and charge transfer. The range of method developments within the framework of time-dependent density functional theory is exceedingly large for molecular quantum chemistry. Still, it shrinks significantly when aiming to treat periodic boundary conditions. To address this gap and complement existing software packages for solid-state nonadiabatic molecular dynamics, we present an interface between the CP2K electronic structure and the NEWTON-X surface hopping codes. The interface features the generation of initial conditions, as well as adi

SUBMITTER: Vogt JR 

PROVIDER: S-EPMC12573750 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature