| DOI | Resolve DOI: https://doi.org/10.1016/j.cpc.2016.02.025 |
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| Author | Search for: Zeng, Tao; Search for: Blinov, Nicholas1; Search for: Guillon, Grégoire; Search for: Li, Hui; Search for: Bishop, Kevin P.; Search for: Roy, Pierre-nicholas |
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| Affiliation | - National Research Council of Canada. National Institute for Nanotechnology
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| Format | Text, Article |
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| Subject | molecular rotation; microscopic superfluidity; bosons; path-integrals; clusters |
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| Abstract | We 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. |
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| Publication date | 2016-07 |
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| Publisher | Elsevier |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 23001560 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 9c4412ba-2775-423e-b8e2-e2eb451df328 |
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| Record created | 2017-03-06 |
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| Record modified | 2020-03-16 |
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