119th General Meeting of the KCS

Type Oral Presentation
Area Oral Presentation for Young Scholars in Physical Chemistry
Room No. 304호
Time THU 09:15-:
Code PHYS.O-2
Subject The use of a local exact exchange potential enhances accuracy of hybrid DFT for excited state calculations
Authors 김재욱, 김우연*
KAIST 화학과, Korea
Abstract Density functional theory (DFT) calculation has been an essential tool for electronic structure calculations. In particular, hybrid DFT method is very popular for chemistry field and computational material design because the method gives relatively accurate results in relatively small computational time compared to other electronic structure calculation methods. The conventional hybrid DFT method adopts non-local Hartree-Fock exchange operators to compensate errors of pure DFT method. Herein, we propose to use a local multiplicative potential for hybrid DFT calculations. The local version of hybrid density functionals can be derived from existing hybrid functionals by using the optimized effective potential method. In this presentation, the difference between the local and the non-local version of hybrid DFT will be demonstrated for both ground and excited state properties. We find that the time-dependent DFT calculation using the local version provides the better results for excited state than the conventional non-local one. Furthermore, the optical excitations are well described with single orbital transition due to the properties of unoccupied orbital in the local version of hybrid DFT.
E-mail jaewookkim@kaist.ac.kr