A unified formulation of the constant temperature molecular dynamics methods

1984/07/01 by Shūichi Nosé · 45 citations
Physics and Astronomy · Mathematics · #Spectroscopy and Quantum Chemical Studies #Advanced Chemical Physics Studies #Quantum, superfluid, helium dynamics #Canonical ensemble #Constant (computer programming) #Molecular dynamics #Momentum (technical analysis) #Distribution (mathematics) #Grand canonical ensemble #Angular momentum #Space (punctuation) #Statistical physics #Physics #Microcanonical ensemble #Mathematics #Mathematical physics #Classical mechanics #Mathematical analysis #Quantum mechanics #Monte Carlo method

paper · pdf · doi:10.1063/1.447334

openalex publication_date 1984/07/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

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.

Citations

• Constant pressure molecular dynamics for molecular systems
• Polymorphic transitions in single crystals: A new molecular dynamics method
• Molecular dynamics simulations at constant pressure and/or temperature

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