MoRiBS-PIMC: a program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo

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DOIResolve DOI: http://doi.org/10.1016/j.cpc.2016.02.025
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TypeArticle
Journal titleComputer Physics Communications
ISSN0010-4655
Volume204
Pages170188
Subjectmolecular rotation; microscopic superfluidity; bosons; path-integrals; clusters
AbstractWe provide the source code of our in-house program MoRiBS-PIMC. This program was developed to simulate rigid molecules rotating in bosonic clusters composed of helium atoms, parahydrogen molecules or any other bosonic point solvent particles. The program can be employed to obtain superfluid response, structural and energetic properties as well as imaginary time correlation functions of dipole operators. These quantities can be used to interpret and predict the results of spectroscopic Andronikashvili experiments. The software is based on the latest advances in the simulation of the quantum rotation of non-linear rigid rotors and in the sampling of bosonic permutations. The program has been parallelized to improve its performance and new techniques have been implemented to obtain symmetry-adapted simulation results. The usage and robustness of the program is demonstrated with some illustrative examples.
Publication date
PublisherElsevier
LanguageEnglish
AffiliationNational Institute for Nanotechnology; National Research Council Canada
Peer reviewedYes
NPARC number23001560
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Record identifier9c4412ba-2775-423e-b8e2-e2eb451df328
Record created2017-03-06
Record modified2017-03-06
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