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  • 02월 28일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제123회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Accelerating hybrid density functional calculation in real-space numerical grid methods

등록일
2019년 2월 14일 16시 09분 12초
접수번호
4450
발표코드
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발표시간
목 10시 : 10분
발표형식
구두발표
발표분야
Physical Chemistry - Oral Presentation for Young Physical Chemists II
저자 및
공동저자
Jaewook Kim, Woo youn Kim*
Department of Chemistry, Korea Advanced Institute of Science and Technology, Korea

Density functional theory (DFT) method attracts the chemist’s attention nowadays, as the method can provide a reliable prediction of molecular properties or reaction mechanism with small computational costs. Especially, the emergence of the hybrid functional method makes the DFT calculation accurate enough to utilize to predict the chemical reaction mechanism. As the hybrid DFT calculation utilizes Hartree-Fock (HF) operator to get better energetics, efficient calculation of the HF exchange is essential to reduce computational cost. However, the HF calculation is computationally expensive in the case of the electronic structure calculation programs not adopting atomic-orbital based basis function, e.g., plane-wave basis set and real-space numerical grid method. In this presentation, I will introduce the ways to accelerate the computational speed of hybrid DFT calculation without sacrificing accuracy. First, the effect of the locality of the Kohn-Sham potential to the accuracy and efficiency of the hybrid DFT calculation will be discussed. Second, the adaptation of newly developed range-separated hybrid functional, LC-wPBE(2Gau), for the real-space based DFT program and its effect on the faster hybrid DFT calculation will be discussed.


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