Time-dependent density functional theory (TDDFT) calculations for core-excited states: Assessment of an exchange functional combining the Becke88 and van Leeuwen–Baerends-type functionals

Abstract

We propose and assess an exchange-correlation functional, BmLBLYP, in order to describe both core and valence excited states with high accuracy in the time-dependent density functional theory (TDDFT) calculations. The BmLBLYP functional is designed to adopt the modified van Leeuwen–Baerends (mLB) and the Becke 88 (B88) exchange functionals, combined with the Lee–Yang–Parr (LYP) correlation functional. The combination of BmLBLYP is based on the analysis that the LB94 functional behaves better for the core excitations than the B88 functional, while the opposite is true for the valence excitations. Numerical assessment confirms the high accuracy and wide applicability of the BmLBLYP functional.