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dc.contributor.author
Soba, Alejandro
dc.contributor.author
Bea, Edgar Alejandro
dc.contributor.author
Houzeaux, Guillaume
dc.contributor.author
Calmet, Hadrien
dc.contributor.author
Cela, José María
dc.date.available
2023-05-29T14:24:55Z
dc.date.issued
2012-12
dc.identifier.citation
Soba, Alejandro; Bea, Edgar Alejandro; Houzeaux, Guillaume; Calmet, Hadrien; Cela, José María; Real-space density functional theory and time dependent density functional theory using finite/infinite element methods; Elsevier Science; Computer Physics Communications; 183; 12; 12-2012; 2581-2588
dc.identifier.issn
0010-4655
dc.identifier.uri
http://hdl.handle.net/11336/198789
dc.description.abstract
We present a numerical approach using the finite element method to discretize the equations that allow getting a first-principles description of multi-electronic systems within DFT and TD-DFT formalisms. A strictly local polynomial function basis set is used in order to represent the entire real-space domain. Infinite elements are introduced to model the infinite external boundaries in the case of Hartree's equation. The diagonal mass matrix is obtained using a close integration rule, reducing the generalized eigenvalue problem to a standard one. This framework of electronic structure calculation is embedded in a high performance computing environment with a very good parallel behavior.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
DFT
dc.subject
ELECTRONIC AB INITIO METHOD
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FINITE ELEMENT METHOD
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INFINITE ELEMENT METHOD
dc.subject
TD-DFT
dc.subject.classification
Física de los Materiales Condensados
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Real-space density functional theory and time dependent density functional theory using finite/infinite element methods
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-05-24T16:57:50Z
dc.journal.volume
183
dc.journal.number
12
dc.journal.pagination
2581-2588
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Soba, Alejandro. Barcelona Supercomputing Center - Centro Nacional de Supercomputacion; España. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Bea, Edgar Alejandro. Barcelona Supercomputing Center - Centro Nacional de Supercomputacion; España. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Houzeaux, Guillaume. Barcelona Supercomputing Center - Centro Nacional de Supercomputacion; España
dc.description.fil
Fil: Calmet, Hadrien. Barcelona Supercomputing Center - Centro Nacional de Supercomputacion; España
dc.description.fil
Fil: Cela, José María. Barcelona Supercomputing Center - Centro Nacional de Supercomputacion; España
dc.journal.title
Computer Physics Communications
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0010465512002354
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cpc.2012.07.007
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