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Applied Computational Physics$
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Joseph F. Boudreau and Eric. S. Swanson

Print publication date: 2017

Print ISBN-13: 9780198708636

Published to Oxford Scholarship Online: February 2018

DOI: 10.1093/oso/9780198708636.001.0001

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Quantum mechanics II–many body systems

Quantum mechanics II–many body systems

Chapter:
(p.802) 23 Quantum mechanics II–many body systems
Source:
Applied Computational Physics
Author(s):

Joseph F. Boudreau

Eric S. Swanson

Publisher:
Oxford University Press
DOI:10.1093/oso/9780198708636.003.0023

Chapter 23 develops formalism relevant to atomic and molecular electronic structure. A review of the product Ansatz, the Slater determinant, and atomic configurations is followed by applications to small atoms. Then the self-consistent Hartree-Fock method is introduced and applied to larger atoms. Molecular structure is addressed by introducing an adiabatic separation of scales and the construction of molecular orbitals. The use of specialized bases for molecular computations is also discussed. Density functional theory and its application to complicated molecules is introduced and the local density approximation and the Kohn-Sham procedure for solving the functional equations are explained. Techniques for moving beyond the local density approximation are briefly reviewed.

Keywords:   atoms, molecules, Hartree-Fock theory, density functional theory, Kohn-Sham procedure

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