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

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...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1063/5.0004892

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Role:
Author
ORCID:
0000-0002-9821-9128
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Role:
Author
ORCID:
0000-0001-6316-684X
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Role:
Author
ORCID:
0000-0003-3198-3161
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Role:
Author
ORCID:
0000-0002-4701-6654
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Role:
Author
ORCID:
0000-0001-7498-8144
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Name:
Engineering & Physical Sciences Research Council
Grant:
EP/N019067/1
Publisher:
AIP Publishing
Journal:
Journal of Chemical Physics More from this journal
Volume:
152
Issue:
20
Article number:
204111
Publication date:
2020-05-27
Acceptance date:
2020-04-28
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Pmid:
32486670
Language:
English
Keywords:
Pubs id:
1111103
Local pid:
pubs:1111103
Deposit date:
2020-07-21

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