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oai:null:10339/361482026-09-02T12:42:27Zcom_10339_14934col_10339_38132

Xu, Xiao 2011-09-08T08:35:51Z 2011-09-08T08:35:51Z 2011 https://wakespace.lib.wfu.edu/handle/10339/36148 This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within en Wake Forest University 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 Orbital Dependent Functionals: An Atom Projector Augmented Wave Method Implementation Dissertation Holzwarth, Natalie A.W. Kerr, William C. Pauca, Victor P. Salsbury Jr., Freddie R. Physics open.access