Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters
The rigid-body diffusion Monte Carlo (RB-DMC) algorithm was developed based on a quaternion formulation for the calculation of molecular clusters. The method was tested on the benzene-water cluster and water dimer. The accuracy of the algorithm was established by the comparison of dissociation energ...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
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American Inst of Physics
2000
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| _version_ | 1797074620665298944 |
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| author | Benoit, D Clary, D |
| author_facet | Benoit, D Clary, D |
| author_sort | Benoit, D |
| collection | OXFORD |
| description | The rigid-body diffusion Monte Carlo (RB-DMC) algorithm was developed based on a quaternion formulation for the calculation of molecular clusters. The method was tested on the benzene-water cluster and water dimer. The accuracy of the algorithm was established by the comparison of dissociation energies and rotational constants obtained by other methods. |
| first_indexed | 2024-03-06T23:38:52Z |
| format | Journal article |
| id | oxford-uuid:6e9acc73-f88b-4ff6-82b8-fb61a321caa9 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T23:38:52Z |
| publishDate | 2000 |
| publisher | American Inst of Physics |
| record_format | dspace |
| spelling | oxford-uuid:6e9acc73-f88b-4ff6-82b8-fb61a321caa92022-03-26T19:25:31ZQuaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clustersJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:6e9acc73-f88b-4ff6-82b8-fb61a321caa9EnglishSymplectic Elements at OxfordAmerican Inst of Physics2000Benoit, DClary, DThe rigid-body diffusion Monte Carlo (RB-DMC) algorithm was developed based on a quaternion formulation for the calculation of molecular clusters. The method was tested on the benzene-water cluster and water dimer. The accuracy of the algorithm was established by the comparison of dissociation energies and rotational constants obtained by other methods. |
| spellingShingle | Benoit, D Clary, D Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters |
| title | Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters |
| title_full | Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters |
| title_fullStr | Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters |
| title_full_unstemmed | Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters |
| title_short | Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters |
| title_sort | quaternion formulation of diffusion quantum monte carlo for the rotation of rigid molecules in clusters |
| work_keys_str_mv | AT benoitd quaternionformulationofdiffusionquantummontecarlofortherotationofrigidmoleculesinclusters AT claryd quaternionformulationofdiffusionquantummontecarlofortherotationofrigidmoleculesinclusters |