title: de Broglie Swapping Metadynamics for Quantum and Classical Sampling.
abstract: 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's 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.
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich, and Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana , Via G. Buffi 13, 6900 Lugano, Ticino, Switzerland.
authors.forename: Marco
authors.initials: M
authors.lastname: Nava
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich, and Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana , Via G. Buffi 13, 6900 Lugano, Ticino, Switzerland.|State Key Laboratory of Information Photonics and Optical Communications & School of Science, Beijing University of Posts and Telecommunications , Beijing 100876, China.
authors.forename: Ruge
authors.initials: R
authors.lastname: Quhe
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich, and Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana , Via G. Buffi 13, 6900 Lugano, Ticino, Switzerland.
authors.forename: Ferruccio
authors.initials: F
authors.lastname: Palazzesi
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich, and Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana , Via G. Buffi 13, 6900 Lugano, Ticino, Switzerland.|Department of Chemistry, Columbia University , 3000 Broadway, New York, New York 10027, United States.
authors.forename: Pratyush
authors.initials: P
authors.lastname: Tiwary
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich, and Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana , Via G. Buffi 13, 6900 Lugano, Ticino, Switzerland.
authors.forename: Michele
authors.initials: M
authors.lastname: Parrinello