A unified formulation of the constant temperature molecular dynamics methods

DOI PDF 被引用文献567件
  • Shuichi Nosé
    Division of Chemistry, National Research Council of Canada, Ottawa, Ontario, Canada, K1A OR6

説明

<jats:p>Three recently proposed constant temperature molecular dynamics methods by: (i) Nosé (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 48, 1818 (1982)], and Evans and Morriss [Chem. Phys. 77, 63 (1983)]; and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983)] are examined analytically via calculating the equilibrium distribution functions and comparing them with that of the canonical ensemble. Except for effects due to momentum and angular momentum conservation, method (1) yields the rigorous canonical distribution in both momentum and coordinate space. Method (2) can be made rigorous in coordinate space, and can be derived from method (1) by imposing a specific constraint. Method (3) is not rigorous and gives a deviation of order N−1/2 from the canonical distribution (N the number of particles). The results for the constant temperature–constant pressure ensemble are similar to the canonical ensemble case.</jats:p>

収録刊行物

被引用文献 (567)*注記

もっと見る

詳細情報 詳細情報について

問題の指摘

ページトップへ