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Friday, May 15, 2020 | History

7 edition of Hartree-Fock-Slater method for materials science found in the catalog.

Hartree-Fock-Slater method for materials science

the DV-Xa method for design and characterization of materials

  • 199 Want to read
  • 15 Currently reading

Published by Springer in Berlin, New York .
Written in English

    Subjects:
  • Hartree-Fock approximation

  • Edition Notes

    Includes bibliographical references and index.

    StatementH. Adachi, T. Mukoyama, J. Kawai (eds.).
    SeriesSpringer series in materials science -- v. 84.
    ContributionsAdachi, H., Mukoyama, T., Kawai, J.
    Classifications
    LC ClassificationsQC176.8.E4 H377 2006
    The Physical Object
    Paginationxvi, 240 p. :
    Number of Pages240
    ID Numbers
    Open LibraryOL19291711M
    ISBN 103540245081
    LC Control Number2005924367
    OCLC/WorldCa62900309

    A completely numerical method is presented for the calculation of Hartree–Fock–Slater wave functions in diatomic systems. The method is numerical in the sense that no LCAO basis sets are employed. Muffin tin or other cellular approximations are also avoided. All molecular functions are defined on a two‐dimensional discrete mesh in prolate spheroidal coordinate by: Carbon monoxide, carbon monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide donors acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method.

    Applied Electromagnetism and Materials Moliton, André Graduate/ advanced undergraduate textbook Springer Science+Business Media, LLC Applied Physics of Carbon Nanotubes Rotkin, Slava V.; Subramoney. HF SCF method. The one-electron „spin-orbital‟ u(q) for an electron is a function of four coordinates represented collectively by qr,] wherein r is the electron‟s position vector made up of the three space coordinates, and ] represents its spin coordinate. The atomic electron‟s spin-orbital is described by the central field.

      Adachi H et al (eds) () Hartree-fock-slater method for materials science: the DV-X method for design and characterization of materials. Springer, Heidelberg Google Scholar Cited by: 1. J. C. Slater, “A Simplification of the Hartree-Fock Method,” Physical Review, Vol. 81, No. 3, , pp. doi /PhysRev


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Hartree-Fock-Slater method for materials science Download PDF EPUB FB2

Hartree-Fock-Slater Method for Materials Science The DV-Xα Method for Design and Characterization of Materials but is also useful for those who want to calculate electronic structures of materials using any kind of method.

Approximation Density funcational Hartree-Fock-Slater method Inner-shell spectroscopy Molecular orbital method. Hartree-Fock-Slater method for materials science book Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Materials (Springer Series in Materials Science Book 84) - Kindle edition by Adachi, Hirohiko, Mukoyama, Takeshi, Kawai, Jun.

Download it once and read it on your Kindle device, PC, phones or tablets. Use features like bookmarks, note taking and highlighting while Manufacturer: Springer. Hartree-Fock-Slater Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Materials (Springer Series in Materials Science) [Adachi, Hirohiko, Mukoyama, Takeshi, Kawai, Jun] on *FREE* shipping on qualifying offers.

Hartree-Fock-Slater Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Author: Hirohiko Adachi. Hartree-Fock-Slater Method for Materials Science The DV-X Alpha Method for Design and Characterization of Materials.

Editors: Adachi, Hirohiko. Hartree-Fock-Slater Method for Materials Science Adachi, Hirohiko Abstract. Not Available. Publication: Hartree-Fock-Slater Method for Materials Science.

Pub Date: DOI: / Bibcode:Cited by: Hartree-Fock-Slater method for materials science: the DV-Xα method for design and characterization of materials /. Hartree-Fock-Slater Method for Materials Science by Hirohiko Adachi,available at Book Depository with free delivery worldwide.

Hartree-Fock-Slater Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Materials (Springer Series in Materials Science) H. Adachi, T. Mukoyama, J. Kawai Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists.

Ellibs Ebookstore - Ebook: Hartree-Fock-Slater Method for Materials Science - Author: Adachi, Hirohiko - Price: ,45€Book Edition: 1. Entdecken Sie "Hartree-Fock-Slater Method for Materials Science" von Hirohiko Adachi und finden Sie Ihren Buchhändler. Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists.

Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for. 1 DV-Xa Method and Molecular Structure H. Adachi 3 Molecular Orbital Theory 3 Discrete Variational (DV) Xa Molecular Orbital Method 5 Molecular Orbital Calculation of H2 10 Covalency and Ionicity 13 DV-Xa Molecular Orbital Calculation for CO Molecule 15 References 20 Part II Materials Science.

Hartree-Fock-Slater Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Materials Hirohiko Adachi, Takeshi Mukoyama, Jun Kawai Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists.

In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state.

The Hartree–Fock method often assumes that the exact N-body wave function of the system can be approximated by a single Slater determinant (in the case. This book is aimed at individuals working in Quantum Chemistry. Keywords DFT DV-X a method DV-X alpha method DV-X alpha methods Material Science DV-X alpha methods Spectroscopy Hartree-Fock-Slater Method for Materials Science Hartree-Fock-Slater method Inner-shell spectroscopy Molecular Orbital Calculations Quantum mechanics DV-X alpha methods.

adshelp[at] The ADS is operated by the Smithsonian Astrophysical Observatory under NASA Cooperative Agreement NNX16AC86A. Hartree-Fock-Slater Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Materials (Springer Series in Materials Science) H. Adachi, T.

Mukoyama, J. Kawai Year: Hartree-fock-slater method for materials science: the DV-X alpha method for design and characterization of materials. By H Adachi, T Mukoyama and J Kawai This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful Author: H Adachi, T Mukoyama and J Kawai.

Hartree-Fock-Slater Method for Materials Science, Springer Series in Materials Science, Volume ISBN Springer-Verlag Berlin Heidelberg,p. [9] Morinaga M, Murata Y and Yukawa H Hartree-Fock-Slater Method for M aterials Science, The DV-X M ethod for Design and Characterization of Materials, ed H Adachi.

We report on the self-consistent field solution of the Hartree-Fock-Slater equations using the finite-element method for the three small diatomic molecules N 2, BH and CO as quality of the results is not only better by two orders of magnitude than the fully numerical finite difference method of Laaksonen et al.

but the method also requires a smaller number of grid Cited by:. Hartree-Fock-Slater Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Materials Hirohiko Adachi, Takeshi Mukoyama, Jun Kawai Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists.This book presents various topics of the DV-Xα method from the ba-sic concept to important applications and is divided into three parts.

The first part is fundamental and the basic principle of the DV-Xα method is ex-plained in Chap. 1. The second .from book Hartree-Fock-Slater Method for Materials Science. in the Hartree‐Fock‐Slater model, to compare levels obtained for FeCl4 using multiple‐scattering, conventional Slater.