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http://hdl.handle.net/10339/36148
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| Title: | Orbital Dependent Functionals: An Atom Projector Augmented Wave Method Implementation |
| Authors: | Xu, Xiao |
| Keywords: | 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 |
| Issue Date: | 2011 |
| Publisher: | Wake Forest University |
| Abstract: | This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within |
| URI: | http://hdl.handle.net/10339/36148 |
| Appears in Collections: | Electronic Theses and Dissertations |
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