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
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
