The CRYSTAL code, 1976-2020 and beyond, a long story
File(s)control-jcp.pdf (2.74 MB)
Accepted version
Author(s)
Type
Journal Article
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 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.
Date Issued
2020-05-29
Date Acceptance
2020-04-28
Citation
Journal of Chemical Physics, 2020, 152 (20), pp.1-34
ISSN
0021-9606
Publisher
American Institute of Physics
Start Page
1
End Page
34
Journal / Book Title
Journal of Chemical Physics
Volume
152
Issue
20
Copyright Statement
© 2020 Author(s). This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 152, 204111 (2020); https://doi.org/10.1063/5.0004892
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000537898900007&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
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
Publication Status
Published
Date Publish Online
2020-05-27