Ab initio lattice dynamics of nonconducting crystals by systematic fragmentation
| dc.contributor.author | Collins, Michael A. | |
| dc.date.accessioned | 2015-12-18T00:26:41Z | |
| dc.date.available | 2015-12-18T00:26:41Z | |
| dc.date.issued | 2011-04-29 | |
| dc.date.updated | 2016-02-24T12:14:14Z | |
| dc.description.abstract | A systematic method for approximating the ab initio electronic energy of crystal lattices has been improved by the incorporation of long range electrostatic and dispersion interactions. The effect of these long range interactions on the optimization of the crystal structure is reported. The harmonic lattice dynamics have been evaluated to give phonon frequencies and neutron scattering intensities. Exemplary results are reported for diamond, silicon, and α-quartz using Hartree-Fock, Möller-Plesset perturbation, and coupled-cluster levels of ab initio theory. | |
| dc.identifier.issn | 0021-9606 | en_AU |
| dc.identifier.uri | http://hdl.handle.net/1885/95095 | |
| dc.publisher | American Institute of Physics (AIP) | |
| dc.rights | http://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 18/12/15). Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.3581845 | |
| dc.source | The Journal of Chemical Physics | |
| dc.subject | Keywords: Ab initio; Ab initio theory; Coupled clusters; Dispersion interaction; Electronic energies; Harmonic lattice; Hartree-fock; Lattice dynamics; Long range; Long range interactions; Phonon frequencies; Scattering intensity; Systematic method; Lattice vibrati | |
| dc.title | Ab initio lattice dynamics of nonconducting crystals by systematic fragmentation | |
| dc.type | Journal article | |
| local.bibliographicCitation.issue | 16 | en_AU |
| local.bibliographicCitation.lastpage | 14 | |
| local.bibliographicCitation.startpage | 164110 | en_AU |
| local.contributor.affiliation | Collins, Michael, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | en_AU |
| local.contributor.authoruid | u7801246 | en_AU |
| local.description.notes | Imported from ARIES | en_AU |
| local.identifier.absfor | 030703 | en_AU |
| local.identifier.absseo | 970103 | en_AU |
| local.identifier.ariespublication | u9911292xPUB219 | en_AU |
| local.identifier.citationvolume | 134 | en_AU |
| local.identifier.doi | 10.1063/1.3581845 | en_AU |
| local.identifier.essn | 1089-7690 | en_AU |
| local.identifier.scopusID | 2-s2.0-79955678518 | |
| local.identifier.thomsonID | 000290047600011 | |
| local.publisher.url | https://www.aip.org/ | en_AU |
| local.type.status | Published Version | en_AU |