Efficiency Comparison of Single- and Multiple-Macrostate Grand Canonical Ensemble Transition-Matrix Monte Carlo Simulations

Recent interest in parallelizing flat-histogram transition-matrix Monte Carlo simulations in the grand canonical ensemble, due to its demonstrated effectiveness in studying phase behavior, self-assembly and adsorption, has led to the most extreme case of single-macrostate simulations, where each mac...

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Veröffentlicht in:	The journal of physical chemistry. B 2023-04, Vol.127 (13), p.3041-3051
Hauptverfasser:	Hatch, Harold W., Siderius, Daniel W., Errington, Jeffrey R., Shen, Vincent K.
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Liquids Chemical and Dynamical Processes in Solution
Online-Zugang:	Volltext
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