Performance of Range-Separated hybrid DFT calculations on real-space Lagrange-sinc basis

Abstract

Density functional theory (DFT) is one of the most widely used quantum chemistry method for cost-efficient calculations of solid and molecules. While most commonly used basis sets are atom-centered Gaussian-type basis set for molecules or plane wave basis set for solids with periodic boundary conditions, real-space grid based DFT calculations are emerging recently. Our group released the beta version of quantum chemistry package with real-space Lagrange-sinc basis set, called ACE-Molecule, available at https://gitlab.com/aceteam.kaist/ACE-Molecule with GPL version 3 license. This package supports including, but not limited to the density functional theory (DFT) calculations and time-dependent density functional theory (TD-DFT) calculations. Exact exchange and hybrid functionals are treated via local Krieger-Li-Iafrate potential. We first present the method of eliminating egg-box effect, which is essential phenomenon when using real-space grid basis set. Then we present the basis set convergence on TD-DFT calculations. Finally, performance of TD-DFT excited state calculations using Gaussian approximated range-separated hybrid, called LC-wPBE(2Gau, KLI), will be presented.