IV. ComputationalMetho ds for the Simulation of Classical and Quantum Many Body Systems Arising from Nonextensive Thermostatistics

  • I. Andricioaei
  • J.E. Straub
Part of the Lecture Notes in Physics book series (LNP, volume 560)


This chapter presents a variety of computational methods that make use of essential features of the non-extensive thermostatistics proposed by Tsallis. The basic properties of the non-extensive thermostatistics are derived and discussed in the context of the law of mass action and reaction kinetics. Those results are used to motivate and derive Monte Carlo and Molecular Dynamics algorithms which isolate low lying energy minima or effectively sample the extensive or non-extensive thermostatistical distributions. Algorithmic protocols are defined for cases of equilibrium sampling and simulated annealing for both classical and quantum simulations of many body systems. A practical method for the optimization of the resulting simulation algorithms is described. A method for global optimization based on the simulated annealing Cauchy-Lorentz “density packets” is also presented. Applications to a variety of problems related to simulated annealing and enhanced sampling in the context of model, spin, atomic and biomolecular systems are discussed.


Simulated Annealing Monte Carlo Detailed Balance Acceptance Probability Transition State Theory 
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Copyright information

© Springer-Verlag Berlin Heidelberg 2001

Authors and Affiliations

  • I. Andricioaei
    • 1
  • J.E. Straub
    • 1
  1. 1.Department of ChemistryBoston UniversityBostonUSA

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