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Orbital Dependent Functionals: An Atom Projector Augmented Wave Method Implementation

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abstract
This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within
subject
Basis sets (LCAO
plane-wave
APW
etc.) and related methodology (scattering methods
ASA
linearized methods
etc.)
Computational methodology (Brillouin zone sampling
iterative diagonalization
pseudopotential construction)
Hartree-Fock approximation electronic structure of atoms and molecules
Optimized Effective Potential
Projector augmented method
Self-consistent-field methods
contributor
Xu, Xiao (author)
Holzwarth, Natalie A.W. (committee chair)
Kerr, William C. (committee member)
Pauca, Victor P. (committee member)
Salsbury Jr., Freddie R. (committee member)
date
2011-09-08T08:35:51Z (accessioned)
2011-09-08T08:35:51Z (available)
2011 (issued)
degree
Physics (discipline)
identifier
http://hdl.handle.net/10339/36148 (uri)
language
en (iso)
publisher
Wake Forest University
title
Orbital Dependent Functionals: An Atom Projector Augmented Wave Method Implementation
type
Dissertation

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