The CRYSTAL code, 1976-2020 and beyond, a long story

The CRYSTAL code, 1976-2020 and beyond, a long story

CRYSTAL is a periodic ab initio code that uses a Gaussian-Type basis set to express crystalline orbitals (i.e., Bloch functions). The use of atomcentered basis functions allows treating 3D (crystals), 2D (slabs), 1D (polymers), and 0D (molecules) systems on the same grounds. In turn, all-electron ca...

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Bibliographic Details
Main Authors: Dovesi, R., Pascale, F., Civalleri, B., Doll, K., Harrison, N.M., Bush, I., D'Arco, P., Noel, Y., Rera, M., Carbonniere, P., Causa, M., Salustro, S., Lacivita, V., Kirtman, B., Ferrari, A.M., Gentile, F.S., Baima, J., Ferrero, M., Demichelis, Raffaella, De La Pierre, Marco
Format: Journal Article
Language:English
Published: AMER INST PHYSICS 2020
Subjects:
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
HARTREE-FOCK CALCULATIONS
DENSITY-FUNCTIONAL THEORY
ELECTRON-SPIN-RESONANCE
SELF-CONSISTENT THEORY
AB-INITIO APPROACH
PERIODIC-SYSTEMS
SUBSTITUTIONAL NITROGEN
MAGNETIC-PROPERTIES
LINEAR-COMBINATION
EXACT-EXCHANGE
Online Access:http://purl.org/au-research/grants/arc/FT180100385
http://hdl.handle.net/20.500.11937/90823

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