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

  分子科学研究所　理論・計算分子科学研究領域

書誌事項

タイトル別名

• <i>Ab initio</i> Density Matrix Renormalization Group Theory for Multireference Quantum Chemistry
• Ab initio Density Matrix Renormalization Group Theory for Multireference Quantum Chemistry

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.

収録刊行物

• Molecular Science

  Molecular Science 8 (1), A0069-, 2014

  分子科学会

キーワード

• multireference theory
• electron correlation
• density matrix renormalization group
• quantum chemistry

詳細情報

• CRID: 1390282680258755712
• NII論文ID: 130004688037
• DOI: 10.3175/molsci.8.a0069
• ISSN: 18818404
• 本文言語コード: ja
• データソース種別:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• 抄録ライセンスフラグ: 使用不可