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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| Format: | Journal Article |
| Language: | English |
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AMER INST PHYSICS
2020
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| Subjects: | |
| Online Access: | http://purl.org/au-research/grants/arc/FT180100385 http://hdl.handle.net/20.500.11937/90823 |
| _version_ | 1848765438507352064 |
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| author | 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 |
| author_facet | 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 |
| author_sort | Dovesi, R. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T11:35:15Z |
| format | Journal Article |
| id | curtin-20.500.11937-90823 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:35:15Z |
| publishDate | 2020 |
| publisher | AMER INST PHYSICS |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-908232023-04-20T06:36:41Z The CRYSTAL code, 1976-2020 and beyond, a long story 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 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 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. 2020 Journal Article http://hdl.handle.net/20.500.11937/90823 10.1063/5.0004892 English http://purl.org/au-research/grants/arc/FT180100385 AMER INST PHYSICS fulltext |
| spellingShingle | 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 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 The CRYSTAL code, 1976-2020 and beyond, a long story |
| title | The CRYSTAL code, 1976-2020 and beyond, a long story |
| title_full | The CRYSTAL code, 1976-2020 and beyond, a long story |
| title_fullStr | The CRYSTAL code, 1976-2020 and beyond, a long story |
| title_full_unstemmed | The CRYSTAL code, 1976-2020 and beyond, a long story |
| title_short | The CRYSTAL code, 1976-2020 and beyond, a long story |
| title_sort | crystal code, 1976-2020 and beyond, a long story |
| topic | 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 |
| url | http://purl.org/au-research/grants/arc/FT180100385 http://hdl.handle.net/20.500.11937/90823 |