Hartree-Fock Ab Initio Treatment of Crystalline Systems

1. Front Matter

   Pages N2-VI

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2. Different Approaches to the Study of the Electronic Properties of Periodic Systems

   • C. Pisani, R. Dovesi, C. Roetti

   Pages 1-33

3. Implementation of the Hartree-Fock Equations for Periodic Systems

   • C. Pisani, R. Dovesi, C. Roetti

   Pages 34-124

4. Calculation of Observable Quantities in the HF Approximation

   • C. Pisani, R. Dovesi, C. Roetti

   Pages 125-163

5. Back Matter

   Pages 169-195

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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.

• ITIES
• Ion
• Notation
• algorithms
• computer
• structure
• complexity

• Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali, Università di Torino, Italy

  C. Pisani, R. Dovesi, C. Roetti

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