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학술발표회초록보기

초록문의 abstract@kcsnet.or.kr

결제문의 member@kcsnet.or.kr

현재 가능한 작업은 아래와 같습니다.
  • 09월 04일 13시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

Fast and hybrid methods and their applications

등록일
2009년 9월 14일 14시 06분 02초
접수번호
1617
발표코드
금27G1분념 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 13시 : 30분
발표형식
분과기념
발표분야
물리화학 - Theoretical and Experimental Physical Chemistry Forum
저자 및
공동저자
최철호
경북대학교 화학과, Korea

The objective of our research is to establish new theoretical methods in the study of intermediate size and extended systems. Specifically, the research includes developments of new ab initio theories and their applications. Intermediate means a system that is sufficiently large to have intermediate chemical and physical properties between small molecules and extended systems. An example might be a significant portion of a nanostructural material.

With the help of ever improving computer hardware and new theories, computational chemistry, and electronic structure theory in particular, is evolving into an essential tool in exploring and understanding the nature of chemical systems. At the same time, it is quite clear that conventional electronic structure theories may not be able to keep pace with the growth of demands due to the fact that even in the simplest method, the Hartree-Fock (HF) theory, the amount of computations needed increases roughly as O(N4), where N is the number of basis functions.

In talk, we present our on-going theoretical developments and proposals to overcome the bottlenecks of current quantum mechanical methods, and their applications to extended systems, in which new methods could bring us new chemical insights.


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