Molecular Science
Online ISSN : 1881-8404
ISSN-L : 1881-8404
Award Accounts
非経験的密度行列繰り込み群に基づく多参照電子状態理論
柳井 毅
著者情報
ジャーナル オープンアクセス

2014 年 8 巻 1 号 p. A0069-

詳細
抄録

A major challenge in molecular electronic structure theory arises from chemical systems where the mean-field picture based upon a single electronic configuration fails to properly describe mechanics of many electrons. Such complex electronic states should be accounted for using a correlated superposition of multiple determinants and are referred to as multireference in quantum chemistry. Application domain of traditional multireference methods is severely limited to systems containing a small number of correlated electrons because of their exponential complexity. In recent years, much attention has been drawn to the density matrix renormalization group (DMRG) theory as a promising alternative. It has been introduced in ab initio quantum chemistry calculations and shown to be a highly-scalable multireference method that can handle full quantum degrees of freedom for the strongly-correlated wavefunction with unprecedented large configuration space. In this article, we provide an explicative introduction to the underlying theory and formalism built into the DMRG method and give a brief overview of our methodological extensions that combine DMRG and active-space correlation models.

著者関連情報
© 2014 分子科学会
前の記事 次の記事
feedback
Top