Quantum-mechanical ab-initio calculation of the properties of crystalline materials : proceedings of the IV School of Computational Chemistry of the Italian Chemical Society

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. Front Matter....Pages I-VII Crystal Lattices and Crystal Symmetry....Pages 1-29 The Language of Band Theory....Pages 31-46 Ab-Initio Approaches to the Quantum-Mechanical Treatment of periodic Systems....Pages 47-75 Reciprocal Space Integration and Special-Point Techniques....Pages 77-89 Numerical Integration in Density Functional Methods with Linear Combination of Atomic Orbitals....Pages 91-100 Hartree-Fock Treatment of Spin-Polarized Crystals....Pages 101-112 The Quantum Theory of Periodic Systems on Modern Computers....Pages 113-124 The CRYSTAL code....Pages 125-137 Description of an LAPW DF Program (WIEN95)....Pages 139-153 A Pseudopotential Plane Waves Program (PWSCF) and some Case Studies....Pages 155-178 Total Energy and Related Properties....Pages 179-207 Lattice Dynamics and Thermodynamic Properties....Pages 209-225 Loss of Symmetry in Crystals: Surfaces and Local Defects....Pages 227-244 One-Electron Density Matrices and Related Observables....Pages 245-272 Macroscopic Dielectric Polarization: Hartree-Fock Theory....Pages 273-288 The Hubbard Models and Superconductivity....Pages 289-319 Back Matter....Pages 321-332 "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."--Jacket