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  • 03월 02일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 First Principles Approach to the Energy Storage and Utilization: Theory and Applications

2012년 2월 16일 15시 55분 23초
PHYS1-4 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
목 10시 : 55분
물리화학 - Energy conversion and solar cell: physical chemist's view
저자 및
KAIST EEWS 대학원, Korea
Obtaining chemical accuracy (0.04 eV) to quantify key chemical quantities (e.g. heats of formation, bond dissociation energies, and reaction barrier heights) using quantum mechanics has been a major focus in the development of the theory. This has led to, for example, the Gn method that approaches to this accuracy. Because G3 is a coupled cluster based method, it scales on the order of N7, where N measures the system size, limiting to fairly small molecules for routine use. Present-day density functional methods are generally believed to provide a sweet spot between feasibility and accuracy, yet still lead to significant errors for some systems. For example, current density functionals give a poor description of London dispersion, which is essential to predict the packing of molecules into solids, and the binding of drug molecules to proteins. They are also poor in predicting the magnitude of reaction barriers often cases. In this talk, I will present a new doubly hybrid density functional we developed which includes the perturbative correlation treatment of opposite-spin electrons only and therefore provides a unique combination of high accuracy and speed. As applications of new electronic structure methods, I will discuss issues related to designing high capacity energy storage materials.