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Usvyat, Denis ; Civalleri, Bartolomeo ; Maschio, Lorenzo ; Dovesi, Roberto ; Pisani, Cesari ; Schütz, Martin

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH

Usvyat, Denis , Civalleri, Bartolomeo , Maschio, Lorenzo , Dovesi, Roberto, Pisani, Cesari und Schütz, Martin (2011) Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH. The Journal of Chemical Physics 134, S. 214105.

Veröffentlichungsdatum dieses Volltextes: 25 Jul 2011 09:42
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.21618


Zusammenfassung

The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Moller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis ...

The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Moller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids. (c) 2011 American Institute of Physics. [doi:10.1063/1.3595514]



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftThe Journal of Chemical Physics
Verlag:AMER INST PHYSICS
Ort der Veröffentlichung:MELVILLE
Band:134
Seitenbereich:S. 214105
Datum2011
InstitutionenChemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > Prof. Dr. Martin Schütz
Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > PD Dr. Denis Usvyat
Identifikationsnummer
WertTyp
10.1063/1.3595514DOI
Klassifikation
NotationArt
71.15.DxPACS
71.15.ApPACS
Stichwörter / KeywordsWANNIER FUNCTIONS; ENERGY; CRYSTALS; SYSTEMS;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenZum Teil
URN der UB Regensburgurn:nbn:de:bvb:355-epub-216180
Dokumenten-ID21618

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