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Title: Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets

Abstract

We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of relevant states through the whole ensemble of replicas. This mechanism depends on the knowledge of global thermodynamic functions which are measured during the simulation and not coupled to the heat bath temperatures driving the individual simulations. Therefore, this setup also allows for a continuous adaptation of the temperature set. In this paper, we will review the new scheme and demonstrate its capability. The method is particularly useful for the fast and reliable estimation of the microcanonical temperature T (U) or, equivalently, of the density of states g(U) over a wide range of energies.

Authors:
 [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1214939
Alternate Identifier(s):
OSTI ID: 1246351
Report Number(s):
LA-UR-15-21704
Journal ID: ISSN 1875-3892; PII: S1875389215007312
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physics Procedia
Additional Journal Information:
Journal Volume: 68; Journal Issue: C; Conference: 28th Annual CSP Workshop on “Recent Developments in Computer Simulation Studies in Condensed Matter Physics”, CSP 2015; Journal ID: ISSN 1875-3892
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
99 GENERAL AND MISCELLANEOUS; 97 MATHEMATICS AND COMPUTING; Replica exchange; molecular dynamics; Gibbs sampling; adaptive temperature set; multicanonical; microcanonical temperature; 36 MATERIALS SCIENCE; replica exchange

Citation Formats

Vogel, Thomas, and Perez, Danny. Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets. United States: N. p., 2015. Web. doi:10.1016/j.phpro.2015.07.121.
Vogel, Thomas, & Perez, Danny. Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets. United States. doi:10.1016/j.phpro.2015.07.121.
Vogel, Thomas, and Perez, Danny. Fri . "Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets". United States. doi:10.1016/j.phpro.2015.07.121. https://www.osti.gov/servlets/purl/1214939.
@article{osti_1214939,
title = {Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets},
author = {Vogel, Thomas and Perez, Danny},
abstractNote = {We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of relevant states through the whole ensemble of replicas. This mechanism depends on the knowledge of global thermodynamic functions which are measured during the simulation and not coupled to the heat bath temperatures driving the individual simulations. Therefore, this setup also allows for a continuous adaptation of the temperature set. In this paper, we will review the new scheme and demonstrate its capability. The method is particularly useful for the fast and reliable estimation of the microcanonical temperature T (U) or, equivalently, of the density of states g(U) over a wide range of energies.},
doi = {10.1016/j.phpro.2015.07.121},
journal = {Physics Procedia},
issn = {1875-3892},
number = C,
volume = 68,
place = {United States},
year = {2015},
month = {8}
}

Journal Article:
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