CRYSTAL: a computational tool for the <i>ab initio</i> study of the electronic properties of crystals

Zeitschrift fur Kristallographie - Crystalline Materials - Tập 220 Số 5-6 - Trang 571-573 - 2005
Roberto Dovesi, Roberto Orlando, Bartolomeo Civalleri, C. Roetti, Victor R. Saunders, Claudio M. Zicovich‐Wilson

Tóm tắt

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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Tài liệu tham khảo

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Zeitschrift fur Kristallographie - Crystalline Materials

Tập 220 Số 5-6

571-573

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