Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory.

ABSTRACT: Kohn-Sham density functional theory (KS-DFT) has been a well-established theoretical foundation for ground-state electronic structure and has achieved great success in practical calculations. Recently, utilizing the eigenvalues from KS or generalized KS (GKS) calculations as an approximation to the quasiparticle energies, our group demonstrated a method to calculate the excitation energies from (G)KS calculation on the ground-state ( N - 1)-electron system. This method is now called QE-DFT (quasiparticle energies from DFT). In this work, we extend this QE-DFT method to describe excited-state potential energy surfaces (PESs), conical intersections, and the analytical gradients of excited-state PESs. The analytical gradients were applied to perform geometry optimization for excited states. I

SUBMITTER: Mei Y 

PROVIDER: S-EPMC7449530 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature