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 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 i...
| Main Authors: | , , , , , |
|---|---|
| Format: | Journal Article |
| Published: |
Wiley
2011
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/17596 |
| _version_ | 1848749507640033280 |
|---|---|
| author | De La Pierre, Marco Orlando, R. Maschio, L. Doll, K. Ugliengo, P. Dovesi, R. |
| author_facet | De La Pierre, Marco Orlando, R. Maschio, L. Doll, K. Ugliengo, P. Dovesi, R. |
| author_sort | De La Pierre, Marco |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T07:22:02Z |
| format | Journal Article |
| id | curtin-20.500.11937-17596 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:22:02Z |
| publishDate | 2011 |
| publisher | Wiley |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-175962019-02-19T05:34:59Z 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 De La Pierre, Marco Orlando, R. Maschio, L. Doll, K. Ugliengo, P. Dovesi, R. reflectance spectrum dielectric properties density functional theory vibrational properties olivine forsterite ab initio IR frequencies simulation CRYSTAL code 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. 2011 Journal Article http://hdl.handle.net/20.500.11937/17596 10.1002/jcc.21750 Wiley fulltext |
| spellingShingle | reflectance spectrum dielectric properties density functional theory vibrational properties olivine forsterite ab initio IR frequencies simulation CRYSTAL code De La Pierre, Marco Orlando, R. Maschio, L. Doll, K. Ugliengo, P. Dovesi, R. 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 |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | reflectance spectrum dielectric properties density functional theory vibrational properties olivine forsterite ab initio IR frequencies simulation CRYSTAL code |
| url | http://hdl.handle.net/20.500.11937/17596 |