Pisani, Cesare and Schuetz, Martin and Casassa, Silvia and Usvyat, Denis and Maschio, Lorenzo and Lorenz, Marco and Erba, Alessandro (2012) CRYSCOR: a program for the post-Hartree-Fock treatment of periodic systems. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (21). pp. 7615-7628. ISSN 1463-9076, 1463-9084
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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.
| Item Type: | Article |
|---|---|
| Uncontrolled 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; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 25 May 2020 07:08 |
| Last Modified: | 25 May 2020 07:08 |
| URI: | https://pred.uni-regensburg.de/id/eprint/19493 |
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