CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
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 function...
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| Vydáno v: | Journal of chemical theory and computation Ročník 19; číslo 20; s. 6891 |
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| Hlavní autoři: | , , , , , , , , , , , , , , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
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United States
24.10.2023
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| ISSN: | 1549-9626, 1549-9626 |
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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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| AbstractList | 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. 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.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. |
| Author | Casassa, Silvia Edith-Daga, Loredana Desmarais, Jacques K Donà, Lorenzo Cossard, Alessandro Civalleri, Bartolomeo Ascrizzi, Eleonora Kirtman, Bernard Searle, Barry Maschio, Lorenzo Flament, Jean-Pierre Marana, Naiara L Bush, Ian J Erba, Alessandro Ribaldone, Chiara |
| Author_xml | – sequence: 1 givenname: Alessandro orcidid: 0000-0002-2986-4254 surname: Erba fullname: Erba, Alessandro organization: Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125Torino, Italy – sequence: 2 givenname: Jacques K orcidid: 0000-0001-9199-1898 surname: Desmarais fullname: Desmarais, Jacques K organization: Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125Torino, Italy – sequence: 3 givenname: Silvia orcidid: 0000-0003-0217-4920 surname: Casassa fullname: Casassa, Silvia organization: Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125Torino, Italy – sequence: 4 givenname: Bartolomeo orcidid: 0000-0003-3198-3161 surname: Civalleri fullname: Civalleri, Bartolomeo organization: Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125Torino, Italy – sequence: 5 givenname: Lorenzo orcidid: 0000-0001-7735-3881 surname: Donà fullname: Donà, Lorenzo organization: Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125Torino, Italy – sequence: 6 givenname: Ian J surname: Bush fullname: Bush, Ian J organization: STFC Rutherford Appleton Laboratory, Chilton Didcot, OxfordshireOX11 0QX, United Kingdom – sequence: 7 givenname: Barry surname: Searle fullname: Searle, Barry organization: SFTC Daresbury Laboratory, Daresbury, CheshireWA4 4AD, United Kingdom – sequence: 8 givenname: Lorenzo orcidid: 0000-0002-4657-9439 surname: Maschio fullname: Maschio, Lorenzo organization: Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125Torino, Italy – sequence: 9 givenname: Loredana surname: Edith-Daga fullname: Edith-Daga, Loredana organization: Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125Torino, Italy – sequence: 10 givenname: Alessandro surname: Cossard fullname: Cossard, Alessandro organization: Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125Torino, Italy – sequence: 11 givenname: Chiara orcidid: 0000-0003-1866-5273 surname: Ribaldone fullname: Ribaldone, Chiara organization: Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125Torino, Italy – sequence: 12 givenname: Eleonora surname: Ascrizzi fullname: Ascrizzi, Eleonora organization: Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125Torino, Italy – sequence: 13 givenname: Naiara L orcidid: 0000-0001-8979-1627 surname: Marana fullname: Marana, Naiara L organization: Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125Torino, Italy – sequence: 14 givenname: Jean-Pierre surname: Flament fullname: Flament, Jean-Pierre organization: Université de Lille, CNRS, UMR 8523 ─ PhLAM ─ Physique des Lasers, Atomes et Molécules, 59000Lille, France – sequence: 15 givenname: Bernard surname: Kirtman fullname: Kirtman, Bernard organization: Department of Chemistry and Biochemistry, University of California, Santa Barbara, California93106, United States |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/36502394$$D View this record in MEDLINE/PubMed |
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