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Cited by 367

The DOI matches its Crossref record; 165 of the 165 references it cites were found in a registry or an index.

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

Open access
Erba, Alessandro, Desmarais, Jacques K., Casassa, Silvia, Civalleri, Bartolomeo, Donà, Lorenzo, Bush, Ian J., Searle, Barry, Maschio, Lorenzo, Edith-Daga, Loredana, Cossard, Alessandro, Ribaldone, Chiara, Ascrizzi, Eleonora, Marana, Naiara L., Flament, Jean-Pierre, Kirtman, Bernard·2023·Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.2c00958
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Abstract

The Crystal program for quantum-mechanical simulations of materials has been bridging the realm of molecular quantum chemistry to the realm of solid state physics for many years, since its first public version released back in 1988. This peculiarity stems from the use of atom-centered basis functions within a linear combination of atomic orbitals (LCAO) approach and from the corresponding efficiency in the evaluation of the exact Fock exchange series. In particular, this has led to the implementation of a rich variety of hybrid density functional approximations since 1998. Nowadays, it is acknowledged by a broad community of solid state chemists and physicists that the inclusion of a fraction of Fock exchange in the exchange-correlation potential of the density functional theory is key to a better description of many properties of materials (electronic, magnetic, mechanical, spintronic, lattice-dynamical, etc.). Here, the main developments made to the program in the last five years (i.e., since the previous release, Crystal17) are presented and some of their most noteworthy applications reviewed.

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Crossref · 10.1021/acs.jctc.2c00958

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Authors
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., Ribaldone, C., Ascrizzi, E., Marana, N. L., Flament, J.-P., & Kirtman, B.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2022-12-11
Volume
19
Issue
20
Pages
6891-6932
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/acs.jctc.2c00958
OpenAlex
W4311055372
Cited by
367
References
165
FWCI
27.49
Type
journal article
Language
en
Open access
hybrid

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