Benchmarking Functionals for Strong-Field Light-Matter Interactions in Adiabatic Time-Dependent Density Functional Theory.

ABSTRACT: In recent years, time-dependent density functional theory (TDDFT) has been extensively employed for highly nonlinear optics in molecules and solids, including high harmonic generation (HHG), photoemission, and more. TDDFT exhibits a relatively low numerical cost while still describing both light-matter and electron-electron interactions ab initio, making it highly appealing. However, the majority of implementations of the theory utilize the simplest possible approximations for the exchange-correlation (XC) functional-either the local density or generalized gradient approximations, which are traditionally considered to have rather poor chemical accuracy. We present the first systematic study of the XC functional effect on molecular HHG, testing various levels of theory. Our numerical result

SUBMITTER: Neufeld O 

PROVIDER: S-EPMC11261632 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature