Research data supporting "Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs"
Repository URI
Repository DOI
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Type
Dataset
Change log
Authors
Needs, RJ
Lopez Rios, P
Trail, JR
Monserrat, B
Maezono, R
Description
Data for "Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs"
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
NB, CASTEP calculations require modifications to support KZK
functional and correlated-electron pseudopotentials (CEPPs), which
are not part of the standard CASTEP distribution.
- CASINO files are compatible with CASINO version 2.13 and later.
For information on how to get a copy of CASINO visit:
http://vallico.net/casinoqmc/
- For information on the CAESAR anharmonic corrections research code
email bm418 at cam.ac.uk
Keywords
QMC, DFT, Anharmonic vibrations, TiO2
Publisher
Sponsorship
Engineering and Physical Sciences Research Council (EP/K014560/1)
Engineering and Physical Sciences Research Council (EP/J017639/1)
Engineering and Physical Sciences Research Council (EP/J017639/1)