The Valence-Bond Quantum Monte Carlo Method - Sorbonne Université
Pré-Publication, Document De Travail Année : 2022

The Valence-Bond Quantum Monte Carlo Method

Slavko Radenković
  • Fonction : Auteur
  • PersonId : 1140593
Dominik Domin
Benoît Braïda

Résumé

The VB-QMC method is presented in this chapter. It consists of using in quantum Monte Carlo (QMC) approaches with a wave function expressed as a usually short expansion of classical Valence-Bond (VB) structures supplemented by a Jastrow factor to account for dynamical correlation. Two variants exist: the VB-VMC (using variational Monte Carlo) and VB-DMC (using diffusion Monte Carlo) methods. QMC algorithms circumvent the notorious non-orthogonality issue of classical VB approaches, and allow highly efficient calculations on massively parallel machines. Calculation of VB weights and resonance energies are possible at the VB-VMC level, which makes VB-VMC a correlated method retaining all the interpretative capabilities of classical VB methods. Several recent applications are shown to illustrate the potential of this method as a modern alternative to classical VB methods to study ground and excited states of molecules.
Fichier principal
Vignette du fichier
VB-QMC-chapter.pdf (2.2 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03740416 , version 1 (29-07-2022)

Identifiants

Citer

Slavko Radenković, Dominik Domin, Julien Toulouse, Benoît Braïda. The Valence-Bond Quantum Monte Carlo Method. 2022. ⟨hal-03740416⟩
84 Consultations
125 Téléchargements

Altmetric

Partager

More