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dc.contributor.authorDe La Pierre, Marco
dc.contributor.authorOrlando, R.
dc.contributor.authorMaschio, L.
dc.contributor.authorDoll, K.
dc.contributor.authorUgliengo, P.
dc.contributor.authorDovesi, R.
dc.date.accessioned2017-01-30T12:02:50Z
dc.date.available2017-01-30T12:02:50Z
dc.date.created2014-09-21T20:00:20Z
dc.date.issued2011
dc.identifier.citationDe La Pierre, M. and Orlando, R. and Maschio, L. and Doll, K. and Ugliengo, P. and Dovesi, R. 2011. Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4. The Case of Forsterite Mg2SiO4. Journal of Computational Chemistry. 32 (9): pp. 1775-1784.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/17596
dc.identifier.doi10.1002/jcc.21750
dc.description.abstract

The performance of six different density functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in describing the infrared spectrum of forsterite, a crystalline periodic system with orthorhombic unit cell (28 atoms in the primitive cell, Pbmn space group), is investigated by using the periodic ab initio CRYSTAL09 code and an all-electron Gaussian-type basis set. The transverse optical (TO) branches of the 35 IR active modes are evaluated at the equilibrium geometry together with the oscillator strengths and the high-frequency dielectric tensor 8. These quantities are essential to compute the dielectric function ϵ(ν), and then the reflectance spectrum R(v), which is compared with experiment. It turns out that hybrid functionals perform better than LDA and GGA, in general; that B3LYP overperforms WC1LYP and, in turn, PBE0; that PBESOL is better than PBE; that LDA is the worst performing functional among the six under study.

dc.publisherWiley
dc.subjectreflectance spectrum
dc.subjectdielectric properties
dc.subjectdensity functional theory
dc.subjectvibrational properties
dc.subjectolivine forsterite
dc.subjectab initio
dc.subjectIR frequencies
dc.subjectsimulation
dc.subjectCRYSTAL code
dc.titlePerformance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4
dc.typeJournal Article
dcterms.source.volume32
dcterms.source.startPage1775
dcterms.source.endPage1784
dcterms.source.issn01928651
dcterms.source.titleJournal of Computational Chemistry
curtin.note

This is the accepted version of the following article: De La Pierre, M. and Orlando, R. and Maschio, L. and Doll, K. and Ugliengo, P. and Dovesi, R. 2011. Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4. The Case of Forsterite Mg2SiO4. Journal of Computational Chemistry. 32 (9): pp. 1775-1784, which has been published in final form at http://doi.org/10.1002/jcc.21750

curtin.departmentDepartment of Applied Chemistry
curtin.accessStatusOpen access


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