Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity

Monte Carlo simulations are a powerful tool to investigate the thermodynamic properties of atomic systems. In practice, however, sampling of the complete configuration space is often hindered by high energy barriers between different regions of configuration space, which can make ergodic sampling co...

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Veröffentlicht in:	The Journal of chemical physics 2020-04, Vol.152 (16), p.164106-164106
Hauptverfasser:	Finkler, Jonas A., Goedecker, Stefan
Format:	Artikel
Sprache:	eng
Schlagworte:	Boltzmann distribution Computer simulation Configurations Energy distribution Ergodic processes Funnels Monte Carlo simulation Sampling Thermodynamic properties
Online-Zugang:	Volltext
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