CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

Autor: Alessandro Erba, Jacques K. Desmarais, Silvia Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J. Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara L. Marana, Jean-Pierre Flament, Bernard Kirtman
Přispěvatelé: Dipartimento di Chimica, Università degli studi di Torino = University of Turin (UNITO), STFC Rutherford Appleton Laboratory (RAL), Science and Technology Facilities Council (STFC), Dipartimento di Chimica IFM and NIS, Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry and Biochemistry [Santa Barbara], University of California [Santa Barbara] (UC Santa Barbara), University of California (UC)-University of California (UC)
Jazyk: angličtina
Rok vydání: 2022
Předmět:
Zdroj: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00958⟩
ISSN: 1549-9618
1549-9626
DOI: 10.1021/acs.jctc.2c00958⟩
Popis: International audience; 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.
Databáze: OpenAIRE
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