CRYSTAL is an ab initio program for the study of the electronic structure of systems periodic in 3 (crystals), 2 (slabs) and 1 (polymers) dimensions. It can solve both the Hartree-Fock and Kohn-Sham equations and uses a linear combination of atomic orbitals (LCAO) scheme. It can provide a full characterization of the solid, through the calculation of many properties, including total energy, band structure, density of states, charge and spin density maps, x-ray structure factors and Compton profiles, magnetic superexchange coupling constants, Fermi contact term, electric field gradient at the nucleus. Examples of applications available at www.crystal.it/compounds.html

CRYSTAL06

DOVESI, Roberto;ROETTI, Carla;ORLANDO, Roberto;CIVALLERI, Bartolomeo;
2006-01-01

Abstract

CRYSTAL is an ab initio program for the study of the electronic structure of systems periodic in 3 (crystals), 2 (slabs) and 1 (polymers) dimensions. It can solve both the Hartree-Fock and Kohn-Sham equations and uses a linear combination of atomic orbitals (LCAO) scheme. It can provide a full characterization of the solid, through the calculation of many properties, including total energy, band structure, density of states, charge and spin density maps, x-ray structure factors and Compton profiles, magnetic superexchange coupling constants, Fermi contact term, electric field gradient at the nucleus. Examples of applications available at www.crystal.it/compounds.html
2006
crystal06 v1.2
Dipartimento di Chimica IFM
www.crystal.unito.it
modeling; solid state chemistry; periodic calculation; Hartree Fock; Density functional theory
R. Dovesi; V.R. Saunders; C. Roetti; R. Orlando; C.M. Zicovich-Wilson; F. Pascale; B. Civalleri; K. Doll; N.M. Harrison; I.J. Bush; Ph. D’Arco; M. Llu...espandi
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/51090
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