Orbital Dependent Functionals: An Atom Projector Augmented Wave Method Implementation
Electronic Theses and Dissertations
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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
- 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