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Quantum‐mechanical condensed matter simulations with CRYSTAL
Author(s) -
Dovesi Roberto,
Erba Alessandro,
Orlando Roberto,
ZicovichWilson Claudio M.,
Civalleri Bartolomeo,
Maschio Lorenzo,
Rérat Michel,
Casassa Silvia,
Baima Jacopo,
Salustro Simone,
Kirtman Bernard
Publication year - 2018
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1360
Subject(s) - pseudopotential , density functional theory , hybrid functional , physics , materials science , ab initio , phonon , condensed matter physics , molecular physics , quantum mechanics
The features of the publicly distributed CRYSTAL program for quantum‐mechanical condensed matter simulations are reviewed and the latest version of the code, namely CRYSTAL17, is introduced.