From multidimensional replica-exchange method to multidimensional multicanonical algorithm and simulated tempering

Ayori Mitsutake, Yuko Okamoto

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

We discuss multidimensional generalizations of multicanonical algorithm, simulated tempering, and replica-exchange method. We generalize the original potential-energy function E0 by adding any physical quantity V of interest as a new energy term with a coupling constant λ. We then perform a multidimensional multicanonical simulation where a random walk in E0 and V spaces is realized. We can alternately perform a multidimensional simulated-tempering simulation where a random walk in temperature T and parameter λ is realized. The results of the multidimensional replica-exchange simulations can be used to determine the weight factors for these multidimensional multicanonical and simulated-tempering simulations.

Original languageEnglish
Article number047701
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume79
Issue number4
DOIs
Publication statusPublished - 2009 Apr 1

Fingerprint

Simulated Tempering
tempering
Replica
replicas
random walk
simulation
weight (mass)
Random walk
Simulation
Potential Function
Energy Function
potential energy
Generalise
Term
Energy

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Statistical and Nonlinear Physics
  • Statistics and Probability

Cite this

From multidimensional replica-exchange method to multidimensional multicanonical algorithm and simulated tempering. / Mitsutake, Ayori; Okamoto, Yuko.

In: Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 79, No. 4, 047701, 01.04.2009.

Research output: Contribution to journalArticle

@article{e2494ad8794e47838ec4055583709df6,
title = "From multidimensional replica-exchange method to multidimensional multicanonical algorithm and simulated tempering",
abstract = "We discuss multidimensional generalizations of multicanonical algorithm, simulated tempering, and replica-exchange method. We generalize the original potential-energy function E0 by adding any physical quantity V of interest as a new energy term with a coupling constant λ. We then perform a multidimensional multicanonical simulation where a random walk in E0 and V spaces is realized. We can alternately perform a multidimensional simulated-tempering simulation where a random walk in temperature T and parameter λ is realized. The results of the multidimensional replica-exchange simulations can be used to determine the weight factors for these multidimensional multicanonical and simulated-tempering simulations.",
author = "Ayori Mitsutake and Yuko Okamoto",
year = "2009",
month = "4",
day = "1",
doi = "10.1103/PhysRevE.79.047701",
language = "English",
volume = "79",
journal = "Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics",
issn = "1063-651X",
publisher = "American Physical Society",
number = "4",

}

TY - JOUR

T1 - From multidimensional replica-exchange method to multidimensional multicanonical algorithm and simulated tempering

AU - Mitsutake, Ayori

AU - Okamoto, Yuko

PY - 2009/4/1

Y1 - 2009/4/1

N2 - We discuss multidimensional generalizations of multicanonical algorithm, simulated tempering, and replica-exchange method. We generalize the original potential-energy function E0 by adding any physical quantity V of interest as a new energy term with a coupling constant λ. We then perform a multidimensional multicanonical simulation where a random walk in E0 and V spaces is realized. We can alternately perform a multidimensional simulated-tempering simulation where a random walk in temperature T and parameter λ is realized. The results of the multidimensional replica-exchange simulations can be used to determine the weight factors for these multidimensional multicanonical and simulated-tempering simulations.

AB - We discuss multidimensional generalizations of multicanonical algorithm, simulated tempering, and replica-exchange method. We generalize the original potential-energy function E0 by adding any physical quantity V of interest as a new energy term with a coupling constant λ. We then perform a multidimensional multicanonical simulation where a random walk in E0 and V spaces is realized. We can alternately perform a multidimensional simulated-tempering simulation where a random walk in temperature T and parameter λ is realized. The results of the multidimensional replica-exchange simulations can be used to determine the weight factors for these multidimensional multicanonical and simulated-tempering simulations.

UR - http://www.scopus.com/inward/record.url?scp=65549164421&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=65549164421&partnerID=8YFLogxK

U2 - 10.1103/PhysRevE.79.047701

DO - 10.1103/PhysRevE.79.047701

M3 - Article

AN - SCOPUS:65549164421

VL - 79

JO - Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

JF - Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

SN - 1063-651X

IS - 4

M1 - 047701

ER -