123rd General Meeting of the KCS

Type Oral Presentation
Area Oral Presentation for Young Physical Chemists II
Room No. Room 305+306
Time THU 10:20-10:29
Code PHYS2.O-3
Subject Density Sensitivity Analysis of DFT: Measurement and Practical Solution
Authors Suhwan Song, Eunji Sim*
Department of Chemistry, Yonsei University, Korea
Abstract In present, many Density Functional Approximations (DFA) are developing and used by a bunch of science communities due to its practical yet accurate result compare to the ab-initio or experimental values. However, all exchange-correlation term inside the DFA is the approximation and, therefore, suffering from a certain amount of errors. In the case of electronic energies, such errors can be divided into two terms, Functional Error (FE) and the Density Driven Error (DDE) and they compete for each other to dominate the Total Error (TE). For past years, DDE dominant cases, so-called abnormal case, were successfully treated by the Density-Corrected Density Functional Theory (DC-DFT) scheme. But, it is very challenging for calculating the exact DDE due to its inherent usage of the exact electronical density. In this presentation, we will introduce a new concept, density sensitivity, and explains how to determine the degree of abnormality of a calculation in a given functional. By doing so, we can have the intuition whether the system needs to be treated by the DC-DFT scheme or just self-consistent DFT is good enough.
E-mail nesquik91@yonsei.ac.kr