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Electronic structure calculations for solids and molecules : theory and computational methods / Jorge Kohanoff.

By: Material type: TextTextSeries: Condensed matter physics, nanoscience and mesoscopic physicsPublication details: Cambridge : Cambridge University Press, 2006.Description: 1 online resource (xxii, 348 pages) : illustrationsContent type:
  • text
Media type:
  • computer
Carrier type:
  • online resource
ISBN:
  • 9780511648311
  • 0511648316
  • 0511190875
  • 9780511190872
  • 0511190557
  • 9780511190551
  • 0511189915
  • 9780511189913
  • 9780511755613
  • 0511755619
  • 051156175X
  • 9780511561757
Subject(s): Additional physical formats: Print version:: Electronic structure calculations for solids and molecules.DDC classification:
  • 541.22 22
LOC classification:
  • QD462.6.D45 K64 2006eb
Online resources:
Contents:
Theory -- The problem of the structure of matter -- The electronic problem -- Quantum many-body theory : chemical approaches -- Density functional theory -- Exchange and correlation in DFT : approximations and their performances -- Computational methods -- Solving the electronic problem in practice -- Atomic pseudopotentials -- Basis sets -- Electronic structure methods -- Simplified approaches to the electronic problem -- Diagonalization and electronic self-consistency -- First-principles molecular dynamics (Car-Parrinello).
Summary: This textbook for graduate students in physics and chemistry describes the theoretical approaches and computational techniques for studying the behavior of electrons. The first part covers the theoretical methods, including both density-functional theory and Hartree-Fock theory and the latter part discusses the different computational methods.
Holdings
Item type Current library Collection Call number Status Date due Barcode Item holds
eBook eBook e-Library EBSCO Science Available
Total holds: 0

Includes bibliographical references and index.

Theory -- The problem of the structure of matter -- The electronic problem -- Quantum many-body theory : chemical approaches -- Density functional theory -- Exchange and correlation in DFT : approximations and their performances -- Computational methods -- Solving the electronic problem in practice -- Atomic pseudopotentials -- Basis sets -- Electronic structure methods -- Simplified approaches to the electronic problem -- Diagonalization and electronic self-consistency -- First-principles molecular dynamics (Car-Parrinello).

This textbook for graduate students in physics and chemistry describes the theoretical approaches and computational techniques for studying the behavior of electrons. The first part covers the theoretical methods, including both density-functional theory and Hartree-Fock theory and the latter part discusses the different computational methods.

Print version record.

Added to collection customer.56279.3

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