Hartree-Fock Ab Initio Treatment of Crystalline Systems (Paperback, Softcover reprint of the original 1st ed. 1988)

This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in: fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry. Appendices A, B, and C contain various standard expressions, formulae, and definitions that may be useful for reference purposes; appendix D is intended to facilitate the interpretations of symbols, conventions, and acronyms that occur in the book. Thanks are due to all those who have contributed to the implementation and test of the CRYSTAL program, especially to V.R. Saunders and M. Causal, and to F. Ricca, E. Ferrero, R. Or lando, E. Ermondi, G. Angonoa, P. Dellarole, G. Baracco

General

Imprint:	Springer-Verlag
Country of origin:	Germany
Series:	Lecture Notes in Chemistry, 48
Release date:	June 1988
First published:	1988
Authors:	Cesare Pisani • Roberto Dovesi • Carla Roetti
Dimensions:	244 x 170 x 10mm (L x W x T)
Format:	Paperback
Pages:	193
Edition:	Softcover reprint of the original 1st ed. 1988
ISBN-13:	978-3-540-19317-3
Categories:	Books > Science & Mathematics > Chemistry > Crystallography Books > Computing & IT > General theory of computing > General Books > Computing & IT > Applications of computing > General Books > Science & Mathematics > Physics > Quantum physics (quantum mechanics) > General Books > Science & Mathematics > Chemistry > Physical chemistry > Electrochemistry & magnetochemistry Books > Science & Mathematics > Chemistry > Physical chemistry > Solid state chemistry Promotions
LSN:	3-540-19317-0
Barcode:	9783540193173

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