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Lecture Iberio de P.R. Moreira


20 July 2005 FWN-Building 5116.0107, Nijenborgh 4, 9747 AG, Groningen
Speaker: Dr. Iberio de P.R. Moreira
Affiliation: Department of Physical Chemistry, University of Barcelona, Spain
Title: Ab initio modelling of periodic systems: an introduction to the CRYSTAL03 code
Date: Wed Jul 20, 2005
Start: 16.00
Location: FWN-Building 5116.0107
Host: R. Broer
Telephone: +31 50 363 4374


After few comments on available models for periodic systems, a short description of theoretical grounds and capabilities of the CRYSTAL03 program is given. The program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations in their closed-shell and spin unrestricted (or spin polarised) formulations. The Bloch functions are expanded by linear combinations of atomic Gaussian-type orbitals (LCAO), considering all-electron or pseudopotential basis sets as in standard molecular calculations. Powerful screening techniques are used to accurately exploit real space locality. The code may be used to study the physical, electronic and magnetic structure of molecules, polymers, surfaces and crystalline solids, handling automatically 3D , 2D, 1D and 0D symmetry groups. Point symmetries compatible with translation symmetry are provided for molecules. Slabs can be constructed from 3D crystals an defects can be considered. A large set of properties can be computed. To conclude, two applications to strongly correlated magnetic insulators are shown, namely NiO and the cuprate Sr2CuO2Cl2, which common LDA and GGA approximations fail to describe as charge-transfer magnetic insulators. The hybrid DFT approaches provide descriptions in better agreement to experimental facts although subjected to some degree of empirism.
Last modified:22 October 2012 2.31 p.m.