scholarly journals Calculation of the residual entropy of Ice Ih by Monte Carlo simulation with the combination of the replica-exchange Wang–Landau algorithm and multicanonical replica-exchange method

2021 ◽  
Vol 154 (4) ◽  
pp. 044503
Author(s):  
Takuya Hayashi ◽  
Chizuru Muguruma ◽  
Yuko Okamoto
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Replica Exchange ◽  
Residual Entropy ◽  
Exchange Method ◽  
Replica Exchange Method

Monte Carlo methods

2017 ◽  
Author(s):  
Michael P. Allen ◽  
Dominic J. Tildesley
Keyword(s):  
Monte Carlo ◽  
Canonical Ensemble ◽  
Monte Carlo Sampling ◽  
Replica Exchange ◽  
Exchange Method ◽  
Molecular Fluids ◽  
Exchange Algorithms ◽  
Efficient Exploration ◽  
Replica Exchange Method ◽  
Grand Canonical

The estimation of integrals by Monte Carlo sampling is introduced through a simple example. The chapter then explains importance sampling, and the use of the Metropolis and Barker forms of the transition matrix defined in terms of the underlying matrix of the Markov chain. The creation of an appropriately weighted set of states in the canonical ensemble is described in detail and the method is extended to the isothermal–isobaric, grand canonical and semi-grand ensembles. The Monte Carlo simulation of molecular fluids and fluids containing flexible molecules using a reptation algorithm is discussed. The parallel tempering or replica exchange method for more efficient exploration of the phase space is introduced, and recent advances including solute tempering and convective replica exchange algorithms are described.

Determination of the Residual Entropy of Simple Mixtures by Monte Carlo Simulation

Langmuir ◽  
2017 ◽  
Vol 33 (42) ◽  
pp. 11603-11610 ◽  
Author(s):  
Eric Detmar ◽  
Simin Yazdi Nezhad ◽  
Ulrich K. Deiters
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Residual Entropy
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