119th General Meeting of the KCS

Type Award Lecture in Division
Area Chemical Application of X-ray Free Electron Laser (XFEL)
Room No. 304호
Time FRI 09:00-:
Code PHYS2-1
Subject Density-Corrected Density Functional Theory
Authors 심은지
연세대학교 화학과, Korea
Abstract Density functional theory (DFT) is used every research area that deals with materials yet there remain challenges where DFT suffers from the self-interaction error. We show that the energy error of any density functional calculation can be decomposed into errors contributed from the approximate functional and that from the self-consistent Kohn-Sham density. In vast majority of DFT calculations, the functional error dominates: however, we have found several abnormal cases where the density-driven error dominates. This analysis yields insights into the origins of many errors in DFT calculations, especially those often attributed to self-interaction or delocalization error. In many classes of problems, density-driven errors can be substantially reduced by using better densities. The density-corrected density functional theory (DC-DFT) is a non-variational DFT which uses more accurate density than the self-consistent approximate density. One of the simplest ways to implement the method is to use the Hartree-Fock density, i.e., HF-DFT, which has been already known to give remarkably accurate results in some cases including simple two electron atom energies, electron affinities of small molecules, dissociation curves, preferred geometries of ions and radicals in solution, spin-adiabatic energy of spin-crossover transition metal complexes, and more. In addition, the importance of being inconsistent in density functional calculations is discussed.
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