Data for "Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values"
Repository URI
Repository DOI
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Type
Dataset
Change log
Authors
Needs, RJ
Lopez Rios, P
Monserrat, B
Description
Data for "Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values"
Version
Software / Usage instructions
- 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
Publisher
Sponsorship
Engineering and Physical Sciences Research Council (EP/P022596/1)
Engineering and Physical Sciences Research Council (EP/P034616/1)
Engineering and Physical Sciences Research Council (EP/P034616/1)
EPSRC (EP/P034616/1)
EPSRC (EP/P022561/1)