Aviso: para depositar documentos, por favor, inicia sesión e identifícate con tu cuenta de correo institucional de la UCM con el botón MI CUENTA UCM. No emplees la opción AUTENTICACIÓN CON CONTRASEÑA
 

Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST

Simple item page
dc.contributor.authorSánchez Torralba, Antonio
dc.contributor.authorTodorovic, Milica
dc.contributor.authorBrázdová, Veronika
dc.contributor.authorChoudhury, Rajdeep
dc.contributor.authorMiyazaki, Tsuyoshi
dc.contributor.authorGillan, Michael
dc.contributor.authorBowler, David
dc.date.accessioned2025-01-30T08:10:02Z
dc.date.available2025-01-30T08:10:02Z
dc.date.issued2008
dc.description.abstractVarious aspects of the implementation of pseudo-atomic orbitals (PAOs) as basis functions for the linear scaling CONQUEST code are presented. Preliminary results for the assignment of a large set of PAOs to a smaller space of support functions are encouraging, and an important related proof on the necessary symmetry of the support functions is shown. Details of the generation and integration schemes for the PAOs are also given.
dc.description.departmentDepto. de Bioquímica y Biología Molecular
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipRoyal Society
dc.description.sponsorshipMEXT Ministry of Education, Culture, Sports, Science and Technology of Japan
dc.description.statuspub
dc.identifier.citationTorralba, A. S., et al. «Pseudo-atomic orbitals as basis sets for the O( N ) DFT code CONQUEST». Journal of Physics: Condensed Matter, vol. 20, n.o 29, julio de 2008, p. 294206. DOI.org (Crossref), https://doi.org/10.1088/0953-8984/20/29/294206.
dc.identifier.doi10.1088/0953-8984/20/29/294206
dc.identifier.essn1361-648X
dc.identifier.issn0953-8984
dc.identifier.officialurlhttps://doi.org/10.1088/0953-8984/20/29/294206
dc.identifier.relatedurlhttps://iopscience.iop.org/article/10.1088/0953-8984/20/29/294206
dc.identifier.urihttps://hdl.handle.net/20.500.14352/117088
dc.issue.number29
dc.journal.titleJournal of Physics: Condensed Matter
dc.language.isoeng
dc.page.initial294206
dc.publisherIOP Publishing
dc.rights.accessRightsrestricted access
dc.subject.cdu577.1
dc.subject.keywordDensity Functional Theory
dc.subject.keywordOrden N algorithms
dc.subject.keywordAtomistic simulations
dc.subject.keywordElectronic structure
dc.subject.ucmFísica del estado sólido
dc.subject.ucmBioquímica (Química)
dc.subject.unesco2211 Física del Estado Sólido
dc.subject.unesco2302 Bioquímica
dc.subject.unesco2307 Química Física
dc.titlePseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST
dc.typejournal article
dc.type.hasVersionVoR
dc.volume.number20
dspace.entity.typePublication
relation.isAuthorOfPublicationd183ea55-d42c-4655-8408-1f009cb16cdd
relation.isAuthorOfPublication.latestForDiscoveryd183ea55-d42c-4655-8408-1f009cb16cdd

Download

Original bundle

Now showing 1 - 1 of 1
Thumbnail Image
Name:
torralba_as_2008_jpcm.pdf
Size:
308.24 KB
Format:
Adobe Portable Document Format
downoload Download

Collections

Artículos