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The SIESTA method for ab initio order-N materials simulation

AutorSoler, José M.; Artacho, Emilio; Gale, Julian D.; García Arribas, Alberto ; Junquera, Javier; Ordejón, Pablo ; Sánchez-Portal, Daniel
Palabras claveSpanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA)
Solids
Molecules
Electronic structure calculations
Ab initio molecular dynamics simulations
Materials science
Fecha de publicación8-mar-2002
EditorInstitute of Physics Publishing
CitaciónJ. Phys.: Condens. Matter 14: 2745-2779 (2002)
ResumenWe have developed and implemented a self-consistent 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.
Descripción35 pages, 8 figures.-- Printed version published on Mar 25, 2002.-- ArXiv pre-print available at: http://arxiv.org/abs/cond-mat/0111138
Versión del editorhttp://dx.doi.org/10.1088/0953-8984/14/11/302
URIhttp://hdl.handle.net/10261/8441
DOI10.1088/0953-8984/14/11/302
ISSN0953-8984
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