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 atom-centered 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.
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The CRYSTAL code, 1976–2020 and beyond, a long story
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29 May 2020
Research Article|
May 27 2020
The CRYSTAL code, 1976–2020 and beyond, a long story
Special Collection:
Electronic Structure Software
Roberto Dovesi
;
Roberto Dovesi
a)
1
Dipartimento di Chimica, and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino
, via Giuria 5, I-10125 Torino, Italy
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Fabien Pascale
;
Fabien Pascale
b)
2
Université de Lorraine – Nancy, CNRS, Laboratoire de Physique et Chimie Théoriques, UMR 7019
, 54506 Vandœuvre-lès-Nancy, France
b)Author to whom correspondence should be addressed: fabien.pascale@univ-lorraine.fr
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Bartolomeo Civalleri
;
Bartolomeo Civalleri
1
Dipartimento di Chimica, and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino
, via Giuria 5, I-10125 Torino, Italy
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Klaus Doll
;
Klaus Doll
3
University of Stuttgart, Molpro Quantum Chemistry Software, Institute of Theoretical Chemistry
, Pfaffenwaldring 55, D-70569 Stuttgart, Germany
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Nicholas M. Harrison
;
Nicholas M. Harrison
4
Institute for Molecular Science and Engineering, Department of Chemistry, Imperial College London, White City Campus, 80 Wood Lane
, W12 0BZ London, United Kingdom
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Ian Bush;
Ian Bush
5
Oxford e-Research Centre, University of Oxford
, 7 Keble Road, Oxford OX1 3QG, United Kingdom
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Philippe D’Arco
;
Philippe D’Arco
6
Sorbonne Université, CNRS-INSU
, ISTeP UMR 7193, F-75005 Paris, France
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Yves Noël;
Yves Noël
6
Sorbonne Université, CNRS-INSU
, ISTeP UMR 7193, F-75005 Paris, France
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Michel Rérat
;
Michel Rérat
7
Université de Pau et des Pays de L’Adour, E2S UPPA, CNRS, IPREM
, Pau, France
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Philippe Carbonnière;
Philippe Carbonnière
7
Université de Pau et des Pays de L’Adour, E2S UPPA, CNRS, IPREM
, Pau, France
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Mauro Causà;
Mauro Causà
8
Dipartimento di Ingengeria Chimica, dei Materiali e delle Produzioni Industriali DICMAPI, Università degli Studi di Napoli Federico II
, Piazzale Vincenzo Tecchio 80, 80125 Napoli, Italy
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Simone Salustro
;
Simone Salustro
1
Dipartimento di Chimica, and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino
, via Giuria 5, I-10125 Torino, Italy
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Valentina Lacivita
;
Valentina Lacivita
9
Advanced Materials Lab, Samsung Research America, 3 Van de Graaff Drive, Burlington, Massachusetts 01803
, USA
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Bernard Kirtman;
Bernard Kirtman
11
Department of Chemistry and Biochemistry, University of California
, Santa Barbara, California 93106, USA
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Anna Maria Ferrari
;
Anna Maria Ferrari
1
Dipartimento di Chimica, and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino
, via Giuria 5, I-10125 Torino, Italy
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Francesco Silvio Gentile
;
Francesco Silvio Gentile
8
Dipartimento di Ingengeria Chimica, dei Materiali e delle Produzioni Industriali DICMAPI, Università degli Studi di Napoli Federico II
, Piazzale Vincenzo Tecchio 80, 80125 Napoli, Italy
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Jacopo Baima
;
Jacopo Baima
12
CNRS and Sorbonne Université, UMR 7588, Institut des Nanosciences de Paris (INSP)
, 4 place Jussieu, 75005 Paris, France
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Mauro Ferrero;
Mauro Ferrero
1
Dipartimento di Chimica, and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino
, via Giuria 5, I-10125 Torino, Italy
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Raffaella Demichelis
;
Raffaella Demichelis
13
Curtin Institute for Computation, The Institute for Geoscience Research (TIGeR), School of Molecular and Life Sciences
, Curtin University, GPO Box U1987, Perth, WA 6845, Australia
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Marco De La Pierre
Marco De La Pierre
14
Pawsey Supercomputing Centre
, 26 Dick Perry Avenue, Kensington, WA 6151, Australia
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a)
Electronic mail: roberto.dovesi@unito.it
b)Author to whom correspondence should be addressed: fabien.pascale@univ-lorraine.fr
Note: This article is part of the JCP Special Topic on Electronic Structure Software.
J. Chem. Phys. 152, 204111 (2020)
Article history
Received:
February 19 2020
Accepted:
April 28 2020
Citation
Roberto Dovesi, Fabien Pascale, Bartolomeo Civalleri, Klaus Doll, Nicholas M. Harrison, Ian Bush, Philippe D’Arco, Yves Noël, Michel Rérat, Philippe Carbonnière, Mauro Causà, Simone Salustro, Valentina Lacivita, Bernard Kirtman, Anna Maria Ferrari, Francesco Silvio Gentile, Jacopo Baima, Mauro Ferrero, Raffaella Demichelis, Marco De La Pierre; The CRYSTAL code, 1976–2020 and beyond, a long story. J. Chem. Phys. 29 May 2020; 152 (20): 204111. https://doi.org/10.1063/5.0004892
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