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

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Book 1996nce 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 d

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Macroscopic Dielectric Polarization: Hartree-Fock Theory, discussing a possible implementation in a localized basis set. The final section of this Chapter addresses a somewhat separate issue, namely the computation of a macroscopic dielectric constant from linear-response theory, in a periodic solid.

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A Pseudopotential Plane Waves Program (PWSCF) and some Case Studies,s: a semiconductor, silicon; an insulator, NaCl; and a metal, aluminium. For each system, we compute the total energy, the band structure and the electronic charge density. Examples of calculations of the lattice constants and of the bulk modulus are also given. Several practical issues which were encountered in these calculations are discussed.

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Book 1996mistry 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.

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0342-4901 uantum 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.978-3-540-61645-0978-3-642-61478-1Series ISSN 0342-4901 Series E-ISSN 2192-6603

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0342-4901 nd 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 crystal

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Reciprocal Space Integration and Special-Point Techniques, explained and an example of its application to the fcc lattice is discussed. Several convergence tests performed with the PWSCF code are presented. The problem of sampling the Fermi surface in metallic systems is briefly discussed.