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Hartree-Fock Ab Initio Treatment of Crystalline Systems

Download or Read eBook Hartree-Fock Ab Initio Treatment of Crystalline Systems PDF written by Cesare Pisani and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 202 pages. Available in PDF, EPUB and Kindle.
Hartree-Fock Ab Initio Treatment of Crystalline Systems
Author :
Publisher : Springer Science & Business Media
Total Pages : 202
Release :
ISBN-10 : 9783642933851
ISBN-13 : 3642933858
Rating : 4/5 (51 Downloads)

Book Synopsis Hartree-Fock Ab Initio Treatment of Crystalline Systems by : Cesare Pisani

Book excerpt: 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.


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