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

Ursyvat, Denis and Civalleri, Bartolomeo and Maschio, Lorenzo and Dovesi, Roberto and Pisani, Cesari and 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, p. 214105.

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Abstract

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 Møller-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 ...

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Item Type:Article
Date:2011
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Identification Number:
ValueType
10.1063/1.3595514DOI
Classification:
NotationType
71.15.DxPACS
71.15.ApPACS
Keywords:lithium compounds, orbital calculations, perturbation theory, Wannier functions
Subjects:500 Science > 530 Physics
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Partially
Owner: Universitätsbibliothek Regensburg
Deposited On:25 Jul 2011 09:42
Last Modified:13 Mar 2014 17:55
Item ID:21618
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