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Quantum-mechanical ab-initio calculation of the properties of crystalline materials

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School of Computational Chemistry of the Italian Chemical Society (4th 1994 Torino, Italy)First published 19961 editions

A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.

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First publish date 19961 credited authorSearch language english

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  • School of Computational Chemistry of the Italian Chemical Society (4th 1994 Torino, Italy)

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