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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
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Physical Chemistry, Chemical Physics | ||||
| Verlag: | ROYAL SOC CHEMISTRY | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | CAMBRIDGE | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 14 | ||||
| Seitenbereich: | S. 7615-7628 | ||||
| Datum | 2012 | ||||
| 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 |
| ||||
| Stichwörter / Keywords | ELECTRON 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-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-341923 | ||||
| Dokumenten-ID | 34192 |
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