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  • 02월 26일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제115회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Tully's surface hopping nonadiabatic molecular dynamics of large molecule bond breaking system with spin-flip time dependent density functional theory

2015년 2월 26일 14시 29분 14초
PHYS.P-474 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 15일 (수요일) 16:00~19:00
저자 및
이승훈*, 이상엽, 최철호1
서울대학교 화학부, Korea
1경북대학교 화학과, Korea
Generally, the molecular dynamics (MD) of an adiabatic process is described by one Born Oppenheimer (BO) potential surface. When there is a crossing of different BO potential surfaces which is called conical intersection, it is necessary to find a new way to describe nuclear motions which involves more than one BO potential surfaces. Because it become known that conical intersection lead to rapid radiationless decay. In 1990, John C. Tully suggest fewest switches surface hopping algorithm to carry out MD simulations of processes which involve electronic transitions. In this algorithm, the time dependent electronic Schrodinger equation (SE) is solved to obtain forces acting on nuclears and hopping probability. The nuclear motions are propagated by the classical mechanical equation. Commonly, multi-configurational self-consistent field (MCSCF) method is used to the solve electronic SE in Tully's algorithm. However, MCSCF is too heavy method to study excited states of large molecule system. Recently, Vlasta Bonai-Koutecky suggest a way to do with time-dependent density functional theory (TDDFT) numerically. TDDFT is single-reference ab initio method which is fit to calculate excited states of large molecule. In single-reference ab initio method, the spin-flip (SF) formalism is proposed to describe the bond-breaking problem. Through this poster, I would like to discuss potential of SF-TDDFT formalism in Tully's surface hopping nonadiabatic molecular dynamics of large molecule bond breaking system.