密度汎関数法にもとづく第一原理ファンデルワールス力計算法  [in Japanese] First-Principle van der Waals Force Calculations Based on Density Functional Theory  [in Japanese]

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Author(s)

Abstract

近年,ナノ材料科学における自己集合や生命科学における機能的構造形成など,ファンデルワールス力にもとづくマクロな現象が,広範な研究分野で注目を集めている.ファンデルワールス力は電子相関にもとづく純粋に量子論的な効果であり,なおかつ系のスケールに応じて重要性を増す.したがって,その理論的な解明には電子相関を考慮に入れた高速計算が可能な第一原理計算法が必要である.本稿では,密度汎関数法にもとづく第一原理ファンデルワールス力計算法に着目し,長距離補正法をはじめとする最新の計算法を紹介する.また,それらの手法の特長と問題点を比較し,ファンデルワールス力計算法開発において今後考えるべき指針を示す.

In recent years, macroscopic phenomena induced by van der Waals forces attract increasing attention in broad area of researches: e.g. self-assemblies in nano material science and functional structure formations in life science. Van der Waals force is a quantum effect due to electron correlations, and is of great importance in large-scale system calculations. Therefore, theoretical analyses of van der Waals forces requires a first-principle method which enables highspeed calculations and takes electron correlation into account. In this article, we focus attention on first-principle methods for van der Waals force calculations based on density functional theory, and introduce state-of-the-art methods including long-range correction scheme. By comparing the features and problems of these methods, we show a guiding principle on developing a method for van der Waals force calculations.

Journal

  • Butsuri

    Butsuri 64(4), 291-296, 2009-04-05

    The Physical Society of Japan (JPS)

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Codes

  • NII Article ID (NAID)
    110007161478
  • NII NACSIS-CAT ID (NCID)
    AN00196952
  • Text Lang
    JPN
  • Article Type
    Journal Article
  • ISSN
    00290181
  • NDL Article ID
    10199072
  • NDL Source Classification
    ZM35(科学技術--物理学)
  • NDL Call No.
    Z15-13
  • Data Source
    CJP  CJPref  NDL  NII-ELS 
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