de Broglie Swapping Metadynamics for Quantum and Classical Sampling

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• 作者：Marco Nava ; Ruge Quhe ; Ferruccio Palazzesi ; Pratyush Tiwary ; Michele Parrinello
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2015
• 出版时间：November 10, 2015
• 年：2015
• 卷：11
• 期：11
• 页码：5114-5119
• 全文大小：418K
• ISSN：1549-9626

文摘

This paper builds on our previous work on Path Integral Metadynamics [Ruge et al. J. Chem. Theory Comput. 2015, 11, 1383] in which we have accelerated sampling in quantum systems described by Feynman鈥檚 Path Integrals using Metadynamics. We extend the scope of Path Integral Metadynamics by combining it with a replica exchange scheme in which artificially enhanced quantum effects play the same role as temperature does in parallel tempering. Our scheme can be adapted so as to be used in an ancillary way to sample systems described by classical statistical mechanics. Contrary to Metadynamics and many other sampling methods no collective variables need to be defined. The method in its two variants, quantum and classical, is tested in a number of examples.