QWalk: A quantum Monte Carlo program for electronic structure

DOI10.1016/J.JCP.2009.01.017zbMATH Open1162.82300arXiv0710.4361OpenAlexW2031992366MaRDI QIDQ1017601FDOQ1017601

Authors: Lucas K. Wagner, Michal Bajdich, Lubos Mitas 

Publication date: 12 May 2009

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

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

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

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zbMATH Keywords

Monte Carloquantum mechanicsstochastic methods

Mathematics Subject Classification ID

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

Cites Work

• Monte Carlo sampling methods using Markov chains and their applications
• Equation of state calculations by fast computing machines
• Energy Spectrum of the Excitations in Liquid Helium
• Title not available (Why is that?)

Cited In (4)

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

Uses Software

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

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