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dc.contributor.authorDovesi, R.
dc.contributor.authorPascale, F.
dc.contributor.authorCivalleri, B.
dc.contributor.authorDoll, K.
dc.contributor.authorHarrison, N.M.
dc.contributor.authorBush, I.
dc.contributor.authorD'Arco, P.
dc.contributor.authorNoel, Y.
dc.contributor.authorRera, M.
dc.contributor.authorCarbonniere, P.
dc.contributor.authorCausa, M.
dc.contributor.authorSalustro, S.
dc.contributor.authorLacivita, V.
dc.contributor.authorKirtman, B.
dc.contributor.authorFerrari, A.M.
dc.contributor.authorGentile, F.S.
dc.contributor.authorBaima, J.
dc.contributor.authorFerrero, M.
dc.contributor.authorDemichelis, Raffaella
dc.contributor.authorDe La Pierre, Marco
dc.date.accessioned2023-03-09T15:45:43Z
dc.date.available2023-03-09T15:45:43Z
dc.date.issued2020
dc.identifier.citationDovesi, R. and Pascale, F. and Civalleri, B. and Doll, K. and Harrison, N.M. and Bush, I. and D'Arco, P. et al. 2020. The CRYSTAL code, 1976-2020 and beyond, a long story. Journal of Chemical Physics. 152 (20).
dc.identifier.urihttp://hdl.handle.net/20.500.11937/90823
dc.identifier.doi10.1063/5.0004892
dc.description.abstract

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 calculations are inherently permitted along with pseudopotential strategies. A variety of density functionals are implemented, including global and range-separated hybrids of various natures and, as an extreme case, Hartree Fock (HF). The cost for HF or hybrids is only about 3 5 times higher than when using the local density approximation or the generalized gradient approximation. Symmetry is fully exploited at all steps of the calculation. Many tools are available to modify the structure as given in input and simplify the construction of complicated objects, such as slabs, nanotubes, molecules, and clusters. Many tensorial properties can be evaluated by using a single input keyword: elastic, piezoelectric, photoelastic, dielectric, first and second hyperpolarizabilities, etc. The calculation of infrared and Raman spectra is available, and the intensities are computed analytically. Automated tools are available for the generation of the relevant configurations of solid solutions and/or disordered systems. Three versions of the code exist: serial, parallel, and massive-parallel. In the second one, the most relevant matrices are duplicated on each core, whereas in the third one, the Fock matrix is distributed for diagonalization. All the relevant vectors are dynamically allocated and deallocated after use, making the code very agile. CRYSTAL can be used efficiently on high performance computing machines up to thousands of cores.

dc.languageEnglish
dc.publisherAMER INST PHYSICS
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/FT180100385
dc.subjectScience & Technology
dc.subjectPhysical Sciences
dc.subjectChemistry, Physical
dc.subjectPhysics, Atomic, Molecular & Chemical
dc.subjectChemistry
dc.subjectPhysics
dc.subjectHARTREE-FOCK CALCULATIONS
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subjectELECTRON-SPIN-RESONANCE
dc.subjectSELF-CONSISTENT THEORY
dc.subjectAB-INITIO APPROACH
dc.subjectPERIODIC-SYSTEMS
dc.subjectSUBSTITUTIONAL NITROGEN
dc.subjectMAGNETIC-PROPERTIES
dc.subjectLINEAR-COMBINATION
dc.subjectEXACT-EXCHANGE
dc.titleThe CRYSTAL code, 1976-2020 and beyond, a long story
dc.typeJournal Article
dcterms.source.volume152
dcterms.source.number20
dcterms.source.issn0021-9606
dcterms.source.titleJournal of Chemical Physics
dc.date.updated2023-03-09T15:45:43Z
curtin.departmentSchool of Molecular and Life Sciences (MLS)
curtin.accessStatusOpen access
curtin.facultyFaculty of Science and Engineering
curtin.contributor.orcidDemichelis, Raffaella [0000-0001-9741-213X]
curtin.contributor.researcheridDemichelis, Raffaella [H-9193-2012]
curtin.contributor.researcheridDe La Pierre, Marco [A-6047-2013]
dcterms.source.eissn1089-7690
curtin.contributor.scopusauthoridDemichelis, Raffaella [24537163700]
curtin.contributor.scopusauthoridDe La Pierre, Marco [35725057300]


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