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Ensemble Optimization Techniques for Classical and Quantum Systems

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Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology Volume 1

Part of the book series: Lecture Notes in Physics ((LNP,volume 703))

Abstract

We present a review of extended ensemble methods and ensemble optimization techniques. Extended ensemble methods, such as multicanonical sampling, broad histograms, or parallel tempering aim to accelerate the simulation of systems with large energy barriers, as they occur in the vicinity of first order phase transitions or in complex systems with rough energy landscapes, such as spin glasses or proteins. We present a recently developed feedback algorithm to iteratively achieve an optimal ensemble, with the fastest equilibration and shortest autocorrelation times. In the second part we review time-discretization free world line representations for quantum systems, and show how any algorithm developed for classical systems, such as local updates, cluster updates or the extended and optimized ensemble methods can also be applied to quantum systems. An overview over the methods is followed by a selection of typical applications.

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Authors and Affiliations

  1. Microsoft Research and Kavli Institute for Theoretical Physics, University of California, 93106, Santa Barbara, CA, USA

    S. Trebst

  2. Theoretische Physik, ETH Zürich, 8093, Zürich, Switzerland

    M. Troyer

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  1. S. Trebst
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  2. M. Troyer
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Editors and Affiliations

  1. Dipartimento di Fisica, Università di Modena e Reggio Emilia, Via Campi, 213/A, 41100, Modena, Italy

    Mauro Ferrario Professor

  2. Dipartimento di Fisica, INFN, Università di Roma La Sapienza, Piazzale Aldo Moro 2, 00185, Roma, Italy

    Giovanni Ciccotti Professor

  3. Institut für Physik, Universität Mainz, Staudinger Weg 7, 55128, Mainz, Germany

    Kurt Binder Professor

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Trebst, S., Troyer, M. (2006). Ensemble Optimization Techniques for Classical and Quantum Systems. In: Ferrario, M., Ciccotti, G., Binder, K. (eds) Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology Volume 1. Lecture Notes in Physics, vol 703. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-35273-2_17

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