Titlebook: Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials; Cesare Pisani Book 1996 Springer-Verlag Berlin Heidel

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Ab-Initio Approaches to the Quantum-Mechanical Treatment of periodic Systems,A general overview is proposed of the different strategies that are currently adopted for the . study of the electronic structure of periodic systems.

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Numerical Integration in Density Functional Methods with Linear Combination of Atomic Orbitals,The generalization of Becke’s numerical integration scheme to periodic functions is presented, which allows the LCAO-Kohn-Sham equations for crystals to be solved efficiently. The computational implementation of the scheme and its calibration are briefly discussed.

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Hartree-Fock Treatment of Spin-Polarized Crystals,A brief introduction to the Hartree-Fock method for spin-polarized crystalline systems is presented, together with a description of a few applications.

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The CRYSTAL code,The structure of the CRYSTAL code is analysed. This code permits the calculation of the wavefunction and properties of crystalline systems, using a Hartree-Fock Linear-Combination-of-Atomic-Orbitals (HF-LCAO) approximation. Both the theory and the practical implementation of the equations are discussed.

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Total Energy and Related Properties,Computational aspects related to the evaluation of total energy and energy-related properties with quantum mechanical programs are discussed; examples are reported, with reference to the Hartree-Fock periodic LCAO CRYSTAL code.