Statistical Mechanics: Theory and Molecular Simulation

By Mark E. Tuckerman. 2010

988 citations recorded by the source corpus.

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Citations in the corpus

Towards exact molecular dynamics simulations with machine-learned force fields (2018, methodology): “Such difference can be traced back to the enhanced sampling of the structure (1), and additionally it could be associated to the different nature between the methods in describing the intramolecular O H coupling.”
Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials (2018, methodology): “In terms of the dissipative flux, the nonequilibrium ensemble average 〈〉ne of a general vector physical quantity A({ri,pi}) at time t after switching on the external driving force can be written as [36, 37] (kBT is the thermal energy)”
The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics (2013, methodology): “…this section the numerical estimation of transport properties such as the thermal conductivity, the shear stress, etc. (see Evans & Morriss (2008); Tuckerman (2010) for general physical presentations of the computation of transport coefficients, and (Stoltz, 2012, Section 3.1) for a…”
Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0] (2022, background): “There exist equivalent definitions of distributions for the isothermal-isobaric ensemble (NPT), which can be found in most statistical mechanics books [8, 36].”
PLUMED 2: New feathers for an old bird (2013, background): “The second, perhaps more signiﬁcant development, has been the creation of increasingly sophisticated algorithms [2, 3].”
Bayesian Sampling Using Stochastic Gradient Thermostats (2014, methodology): “From the statistical physics perspective, all these dynamics-based sampling methods are approaches that use dynamics to approximate a canonical ensemble [23].”
Score-Based Generative Modeling with Critically-Damped Langevin Diffusion (2021, methodology): “M L ] 1 4 D ec 2 02 1 Inspired by statistical mechanics (Tuckerman, 2010), we propose a novel forward diffusion process, the critically-damped Langevin diffusion (CLD).”