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Electronic Structure Calculations for Solids and Molecules

Electronic Structure Calculations for Solids and Molecules
Theory and Computational Methods


  • Date Published: June 2006
  • availability: Available
  • format: Hardback
  • isbn: 9780521815918

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About the Authors
  • Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.

    • Unique approach addresses physicists and chemists: covers quantum chemical methods (not common in books for physicists) and a chapter on DFT (usually treated briefly in books for chemists)
    • Comprehensive parallel treatment of Kohn-Sham and Hartree-Fock theories
    • In-depth coverage of different approaches to exchange and correlation in DFT
    • Based on author's many years' experience of teaching this material to graduate students
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    Product details

    • Date Published: June 2006
    • format: Hardback
    • isbn: 9780521815918
    • length: 372 pages
    • dimensions: 244 x 170 x 22 mm
    • weight: 0.79kg
    • contains: 26 b/w illus.
    • availability: Available
  • Table of Contents

    List of symbols
    List of acronyms
    Part I. Theory:
    1. The problem of the structure of matter
    2. The electronic problem
    3. Quantum many-body theory: chemical approaches
    4. Density function theory
    5. Exchange and correlation in DFT: approximation and their performance
    Part II. Computational Methods:
    6. Solving the electronic problem in practice
    7. Atomic pseudopotentials
    8. Basis sets
    9. Electronic structure methods
    10. Simplified approaches to the electronic problem
    11. Diagonalization and electronic self-consistency
    12. First-principles molecular dynamics (Car-Parrinello)

  • Author

    Jorge Kohanoff, Queen's University Belfast
    Jorge Kohanoff is Reader in Applied Mathematics and Theoretical Physics at Queen's University Belfast. He has contributed to computational methods and applications in electronic structure, statistical mechanics and Car-Parrinello molecular dynamics simulations.

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