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dc.contributor.authorGale, Julian
dc.contributor.authorSoler, J.
dc.contributor.authorArtacho, E.
dc.contributor.authorGarcia, A.
dc.contributor.authorJunquera, J.
dc.contributor.authorOrdejon, P.
dc.contributor.authorSanchez-Portal, D.
dc.date.accessioned2017-01-30T12:12:34Z
dc.date.available2017-01-30T12:12:34Z
dc.date.created2008-11-12T23:24:57Z
dc.date.issued2002
dc.identifier.citationGale, Julian and Soler, Joser and Artacho, Emilio and Garcia, Alberto and Junquera, Javiera and Ordejon, Pablo and Sanchez-Portal, Daniel. 2002. The SIESTA method for ab initio order-N materials simulation. Journal of Physics: Condensed Matter 14: 2745-2779.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/19223
dc.identifier.doi10.1088/0953-8984/14/11/302
dc.description.abstract

We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with the local spin density or generalized gradient approximations. The basis functions and the electron density are projected on a real-space grid, in order to calculate the Hartree and exchange-correlation potentials and matrix elements, with a number of operations that scales linearly with the size of the system. We use a modified energy functional, whose minimization produces orthogonal wavefunctions and the same energy and density as the Kohn-Sham energy functional, without the need for an explicit orthogonalization. Additionally, using localized Wannier-like electron wavefunctions allows the computation time and memory required to minimize the energy to also scale linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, thus allowing structural relaxation and molecular dynamics simulations.

dc.publisherIOP Publishing Ltd
dc.relation.urihttp://www.iop.org/EJ/journal/0953-8984/1
dc.subjectmaterials
dc.subjectdensity functional theory
dc.subjectlinear-scaling
dc.subjectab initio
dc.subjecttheory
dc.titleThe SIESTA method for ab initio order-N materials simulation
dc.typeJournal Article
dcterms.source.volume14
dcterms.source.startPage2745
dcterms.source.endPage2779
dcterms.source.titleJournal of Physics: Condensed Matter
curtin.note

Gale, Julian and Soler, Joser and Artacho, Emilio and Garcia, Alberto and Junquera, Javiera and Ordejon, Pablo and Sanchez-Portal, Daniel (2002) The SIESTA method for ab initio order-N materials simulation, Journal of Physics: Condensed Matter 14:2745-2779.

curtin.note

Journal of Physics: Condensed Matter copyright (2002) IOP Publishing Ltd.

curtin.identifierEPR-720
curtin.accessStatusOpen access via publisher
curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyFaculty of Science


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