A generic software framework for Wang-Landau type algorithms - Inria - Institut national de recherche en sciences et technologies du numérique Accéder directement au contenu
Pré-Publication, Document De Travail Année : 2020

A generic software framework for Wang-Landau type algorithms

Augustin Chevallier
  • Fonction : Auteur
  • PersonId : 1038760
Frédéric Cazals

Résumé

The Wang-Landau (WL) algorithm is a stochastic algorithm designed to compute densities of states of a physical system. Is has also been recently used to perform challenging numerical integration in high-dimensional spaces. Using WL requires specifying the system handled, the proposal to explore the definition domain, and the measured against which one integrates. Additionally, several design options related to the learning rate must be provided. This work presents the first generic (C++) implementation providing all such ingredients. The versatility of the framework is illustrated with a variety of problems including the computation of density of states of physical systems and biomolecules, and the computation of high dimensional integrals. Along the way, we that integrating against a Boltzmann like measure to estimate DoS with respect to the Lebesgue measure can be beneficial. We anticipate that our implementation, available in the Structural Bioinformatics Library (http: //sbl.inria.fr), will leverage experiments on complex systems and contribute to unravel free energy calculations for (bio-)molecular systems.
Fichier principal
Vignette du fichier
wlsoft.pdf (1.03 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-02514559 , version 1 (22-03-2020)

Identifiants

  • HAL Id : hal-02514559 , version 1

Citer

Augustin Chevallier, Frédéric Cazals. A generic software framework for Wang-Landau type algorithms. 2020. ⟨hal-02514559⟩
107 Consultations
220 Téléchargements

Partager

Gmail Facebook X LinkedIn More