QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry

QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry

With constant improvements in the speed of computers, the importance of Quantum Monte Carlo (QMC) in chemistry is destined to increase substantially in the next decades, for both benchmark and routine calculations. The accessibility of QMC methods, however, is currently limited by the unintuitive re...

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Main Authors: Vladimir Konkov, Roberto Peverati
Format: Article
Language:English
Published: Elsevier 2019-01-01
Series:SoftwareX
Online Access:http://www.sciencedirect.com/science/article/pii/S2352711018302218
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spelling doaj-d3d7f030bc3c4f74ad1547c5607c01aa2020-11-25T01:54:58ZengElsevierSoftwareX2352-71102019-01-019714QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistryVladimir Konkov0Roberto Peverati1Chemistry Program, Florida Institute of Technology, 150 W. University Blvd, Melbourne, FL 32901, USACorresponding author.; Chemistry Program, Florida Institute of Technology, 150 W. University Blvd, Melbourne, FL 32901, USAWith constant improvements in the speed of computers, the importance of Quantum Monte Carlo (QMC) in chemistry is destined to increase substantially in the next decades, for both benchmark and routine calculations. The accessibility of QMC methods, however, is currently limited by the unintuitive requirements to run most modern QMC codes, and by their sometimes-complicated connections with pre-existing quantum chemistry codes. We present QMC-SW, a Quantum Monte Carlo Snakemake Workflow that automates QMC calculations using the CASINO program, with trial wave functions generated by popular quantum chemistry software, such as ORCA and Q-Chem. A validation of the workflow is also presented, using calculations on atomic and molecular systems. Keywords: Quantum Monte Carlo, Computational chemistry, Benchmark calculationshttp://www.sciencedirect.com/science/article/pii/S2352711018302218
collection DOAJ
language English
format Article
sources DOAJ
author Vladimir Konkov
Roberto Peverati
spellingShingle Vladimir Konkov
Roberto Peverati
QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry
SoftwareX
author_facet Vladimir Konkov
Roberto Peverati
author_sort Vladimir Konkov
title QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry
title_short QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry
title_full QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry
title_fullStr QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry
title_full_unstemmed QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry
title_sort qmc-sw: a simple workflow for quantum monte carlo calculations in chemistry
publisher Elsevier
series SoftwareX
issn 2352-7110
publishDate 2019-01-01
description With constant improvements in the speed of computers, the importance of Quantum Monte Carlo (QMC) in chemistry is destined to increase substantially in the next decades, for both benchmark and routine calculations. The accessibility of QMC methods, however, is currently limited by the unintuitive requirements to run most modern QMC codes, and by their sometimes-complicated connections with pre-existing quantum chemistry codes. We present QMC-SW, a Quantum Monte Carlo Snakemake Workflow that automates QMC calculations using the CASINO program, with trial wave functions generated by popular quantum chemistry software, such as ORCA and Q-Chem. A validation of the workflow is also presented, using calculations on atomic and molecular systems. Keywords: Quantum Monte Carlo, Computational chemistry, Benchmark calculations
url http://www.sciencedirect.com/science/article/pii/S2352711018302218
work_keys_str_mv AT vladimirkonkov qmcswasimpleworkflowforquantummontecarlocalculationsinchemistry
AT robertopeverati qmcswasimpleworkflowforquantummontecarlocalculationsinchemistry
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