Symmetry Breaking in Density Functional Theory

2/15/98

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Table of Contents

Symmetry Breaking in Density Functional Theory

H-K Energy Functionals

Functional Derivatives

Decomposition of H-K functional

Details of decomposition

H-K Ground State Energy

Kohn - Sham Theory

Model Hamiltonian

Model energy and variational energy

Decomposition of K-S functional

Details of decomposition

FORDO factorization

FORDO Energy Functional

Occupation numbers & NGSO's

1st Order Reduced Density Operator

Functional Derivatives wrt Density

K-S equations 1

K-S equations 2

K-S equations 3

K-S equations 4

Approximate H-K 1

Approximate H-K 2

Approximate K-S 1

Approximate K-S 2

Comment on approximations

Symmetry Breaking: Groups and Representations

Energy functional invariance

Exact Solutions: No Symmetry Breaking

Symmetry Breaking

Domains of Variation

One Particle Symmetries

Subgroup Chains

Definition of Subgroups

Density Matrix Definitions

Fukutome Classes

Invariant Forms of Density Matrices 1

Invariant Forms of Density Matrices 2

General Space-Spin Densities

Decompositions in terms of Space Densities

Space Densities 1

Space Densities 2

Space Densities 3

Space Densities 4

Contributions to Currents and Densities

Physical Properties

Author: Brian Weiner

Email: bqw@psu.edu

Home Page: http://cac.psu.edu/~bqw

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