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Zeitschrift für Kristallographie - Crystalline Materials

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Huppertz, Hubert / Petrícek, Václav / Pöttgen, Rainer / Schmahl, Wolfgang / Tiekink, E. R. T. / Zou, Xiaodong

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CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals

Roberto Dovesi / Roberto Orlando / Bartolomeo Civalleri / Carla Roetti / Victor R. Saunders / Claudio M. Zicovich-Wilson

Citation Information: Zeitschrift für Kristallographie. Volume 220, Issue 5/6/2005, Pages 571–573, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.220.5.571.65065, September 2009

Publication History

Received:
June 7, 2004
Accepted:
July 30, 2004
Published Online:
2009-09-25

Abstract

CRYSTAL [1] computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock [2], Density Functional and various hybrid approximations.

CRYSTAL was developed during nearly 30 years (since 1976) [3] by researchers of the Theoretical Chemistry Group in Torino (Italy), and the Computational Materials Science group in CLRC (Daresbury, UK), with important contributions from visiting researchers, as documented by the main authors list and the bibliography.

The basic features of the program CRYSTAL are presented, with two examples of application in the field of crystallography [4, 5].

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