A unified formulation of the constant temperature molecular dynamics methods

By S. Nosé. 1984

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1. Evan Ma
2. Ju Li
3. Harold S. Park
4. Bao-Nam Dinh Ngô
5. Tim Dockhorn
6. Arash Vahdat
7. Lei Lu
8. Yongqiang Q. Cheng

Citations in the corpus

• Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications (2007, background): “In 1984 Nosé developed his now famous integral feedback thermostat and associated equations of motion [43,44] that preserve an initial canonical distribution for all time and for all system sizes.”
• Score-Based Generative Modeling with Critically-Damped Langevin Diffusion (2021, background): “Hence, the vast literature on thermostats (Andersen, 1980; Nosé, 1984; Hoover, 1985; Martyna et al., 1992; Hünenberger, 2005; Bussi et al., 2007; Ceriotti et al., 2009; 2010; Tuckerman, 2010) may be valuable for the development of future SGMs.”
• AB INITIO SIMULATIONS FOR MATERIAL PROPERTIES ALONG THE JUPITER ADIABAT (2012, methodology): “The ion temperature is controlled with a Nosé thermostat (Nosé 1984).”
• Ab Initio Equation of State Data for Hydrogen, Helium, and Water and the Internal Structure of Jupiter (2007, methodology): “The ion temperature Ti is regulated by a Nosé-Hoover thermostat (Nosé 1984), and the electron temperature (with Te ¼ Ti) is fixed by Fermi weighting the occupation of bands using Mermin’s approach (Mermin 1965).”
• A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble (2006, methodology): “The most commonly used algorithms for generating the NPT ensemble are based on the ‘extended-phase-space’ approach [1, 9, 10, 17, 31], in which the volume is introduced as an additional dynamical variable, along with a corresponding momentum variable, in order to maintain isobaric conditions, while ”
• Prediction of the material with highest known melting point from ab initio molecular dynamics calculations (2015, methodology): “Here the thermostat is conducted under the Nose-Hoover chain formalism [8, 9, 10, 11].”