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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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| Dokumentenart | Artikel | ||||||
| Titel eines Journals oder einer Zeitschrift | The Journal of Chemical Physics | ||||||
| Verlag: | AMER INST PHYSICS | ||||||
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| Ort der Veröffentlichung: | MELVILLE | ||||||
| Band: | 134 | ||||||
| Seitenbereich: | S. 214105 | ||||||
| Datum | 2011 | ||||||
| Institutionen | Chemie 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 |
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| Klassifikation |
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| Stichwörter / Keywords | WANNIER FUNCTIONS; ENERGY; CRYSTALS; SYSTEMS; | ||||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||||
| Status | Veröffentlicht | ||||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||||
| An der Universität Regensburg entstanden | Zum Teil | ||||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-216180 | ||||||
| Dokumenten-ID | 21618 |
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