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

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書目名稱Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials影響因子(影響力)學科排名




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STERN

閑逛

小臼

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.

Androgen

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.

玩笑

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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彩色

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.