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Pisani, C. ; Schütz, Martin ; Casassa, S. ; Usvyat, Denis ; Maschio, L. ; Lorenz, Marco ; Erba, A.

CRYSCOR: a program for the post-Hartree–Fock treatment of periodic systems

Pisani, C., Schütz, Martin, Casassa, S. , Usvyat, Denis , Maschio, L. , Lorenz, Marco und Erba, A. (2012) CRYSCOR: a program for the post-Hartree–Fock treatment of periodic systems. Physical Chemistry, Chemical Physics (14), S. 7615-7628.

Veröffentlichungsdatum dieses Volltextes: 02 Aug 2016 06:11
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.34192


Zusammenfassung

CRYSCOR is a periodic post-Hartree-Fock program based on local functions in direct space, i.e., Wannier functions and projected atomic orbitals. It uses atom centered Gaussians as basis functions. The Hartree-Fock reference, as well as symmetry information, is provided by the CRYSTAL program. CRYSCOR presently features an efficient and parallel implementation of periodic local second order ...

CRYSCOR is a periodic post-Hartree-Fock program based on local functions in direct space, i.e., Wannier functions and projected atomic orbitals. It uses atom centered Gaussians as basis functions. The Hartree-Fock reference, as well as symmetry information, is provided by the CRYSTAL program. CRYSCOR presently features an efficient and parallel implementation of periodic local second order Moller-Plesset perturbation theory (MP2), which allows us to study 1D-, 2D- and 3D-periodic systems beyond 1000 basis functions per unit cell. Apart from the correlation energy also the MP2 density matrix, and from that the Compton profile, are available. Very recently, a new module for calculating excitonic band gaps at the uncorrelated Configuration-Interaction-Singles (CIS) level has been added. Other advancements include new extrapolation techniques for calculating surface adsorption on semi-infinite solids. In this paper the diverse features and recent advances of the present CRYSCOR version are illustrated by exemplary applications to various systems: the adsorption of an argon monolayer on the MgO (100) surface, the rolling energy of a boron nitride nanoscroll, the relative stability of different aluminosilicates, the inclusion energy of methane in methane-ice-clathrates, and the effect of electron correlation on charge and momentum density of alpha-quartz. Furthermore, we present some first tentative CIS results for excitonic band gaps of simple 3D-crystals, and their dependence on the diffuseness of the basis set.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Chemistry, Chemical Physics
Verlag:ROYAL SOC CHEMISTRY
Ort der Veröffentlichung:CAMBRIDGE
Nummer des Zeitschriftenheftes oder des Kapitels:14
Seitenbereich:S. 7615-7628
Datum2012
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
10.1039/c2cp23927bDOI
Stichwörter / KeywordsELECTRON CORRELATION METHODS; PLESSET PERTURBATION-THEORY; DENSITY FITTING APPROXIMATIONS; LOCALIZED WANNIER FUNCTIONS; GROUND-STATE PROPERTIES; COUPLED-CLUSTER THEORY; AB-INITIO; MOLECULAR-CRYSTALS; CONFIGURATION-INTERACTION; FUNCTIONAL THEORY;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-341923
Dokumenten-ID34192

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