Data for "Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values"

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Authors
  Needs, Richard
Lopez Rios, P
  Monserrat Sanchez, Bartomeu
Publication Date
2018-05-14
Type
Dataset
Metadata
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Citation
Needs, R., Lopez Rios, P., & Monserrat Sanchez, B. (2018). Data for "Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values" [Dataset]. https://doi.org/10.17863/CAM.18829
Description
Data for "Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values"
Format
- CASTEP files are compatible with CASTEP version 6.11 and later. For information on how to get a copy of CASTEP visit: http://www.castep.org - The anh_quadrature.f90 Fortran code is written in standard Fortran 95 and it should be possible to compile it with any compliant Fortran compiler. We used the gfortran compiler v7.2.0 and the Atlas LAPACK library v3.10.3. - Plots produced by the and_quadrature.f90 Fortran code can be opened with Grace v5.1.25; for more information visit: http://plasma-gate.weizmann.ac.il/Grace/ - For information on the CAESAR anharmonic corrections research code email bm418 at cam.ac.uk .
Keywords
Monte Carlo, anharmonicity, vibrations, DFT, quadrature
Relationships
Publication Reference: https://doi.org/10.1103/PhysRevB.97.054104
Sponsorship
EPSRC (EP/P034616/1) EPSRC (EP/P022561/1)
Funder references
EPSRC (EP/P022596/1)
EPSRC (EP/P034616/1)
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.18829

Rights
Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International
Licence URL: http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/

Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International