QWalk: A quantum Monte Carlo program for electronic structure

DOI10.1016/J.JCP.2009.01.017MaRDI QIDQ1017601zbMATH OpenOpenAlexFDO

Authors Lucas K. Wagner, Michal Bajdich, Lubos Mitas

Publication date 12 May 2009

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0710.4361

zbMATH Keywords

Monte Carloquantum mechanicsstochastic methods

Mathematics Subject Classification ID

Atomic physics (81V45) Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Abstract: We describe QWalk, a new computational package capable of performing Quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of Quantum Monte Carlo methods. It is open-source, licensed under the GPL, and available at the web site http://www.qwalk.org

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• MontePython: implementing quantum Monte Carlo using Python
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Cites work

• Energy Spectrum of the Excitations in Liquid Helium
• Equation of state calculations by fast computing machines
• scientific article; zbMATH DE number 2152896 (Why is no real title available?)
• Monte Carlo sampling methods using Markov chains and their applications

Cited in

(5)

• Dynasol: A visual quantum dynamics package
• Ab initio modeling of electron subsystem of multiatomic crystals: software package
• mVMC -- open-source software for many-variable variational Monte Carlo method
• Talus - A quantum Monte Carlo modelling suite
• MontePython: implementing quantum Monte Carlo using Python

Describes a project that uses

Uses Software

• QWalk
• GAMESS
• GAUSSIAN
• CRYSTAL09
• QMCPACK
• CRYSTAL

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