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• W1572186122 abstract "The Self-Healing Umbrella Sampling (SHUS) algorithm is an adaptive biasing algorithm which has been proposed in Marsili et al. (J Phys Chem B 110(29):14011–14013, 2006) in order to efficiently sample a multimodal probability measure. We show that this method can be seen as a variant of the well-known Wang–Landau algorithm Wang and Landau (Phys Rev E 64:056101, 2001a; Phys Rev Lett 86(10):2050–2053, 2001b). Adapting results on the convergence of the Wang-Landau algorithm obtained in Fort et al. (Math Comput 84(295):2297–2327, 2014a), we prove the convergence of the SHUS algorithm. We also compare the two methods in terms of efficiency. We finally propose a modification of the SHUS algorithm in order to increase its efficiency, and exhibit some similarities of SHUS with the well-tempered metadynamics method Barducci et al. (Phys Rev Lett 100:020,603, 2008)." @default.
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• W1572186122 date "2015-11-26" @default.
• W1572186122 modified "2023-10-10" @default.
• W1572186122 title "Self-healing umbrella sampling: convergence and efficiency" @default.
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• W1572186122 doi "https://doi.org/10.1007/s11222-015-9613-2" @default.
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