Yeung Man Yi = 多體量子系統問題 / 楊曼儀. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2006. / Includes bibliographical references (leaves [247-249]). / Text in English; abstracts in English and Chinese. / Yeung Man Yi = Duo ti liang zi xi tong wen ti / Yang Manyi. / Abstract --- p.i / Acknowledgment --- p.iii / Chapter I --- Computational Quantum Mechanics and Its Applications / 電算量子力學及其應用 --- p.1 / Chapter 1 --- Theoretical Methodology of Electronic Structures: Ab Initio Molecular Orbital Theory --- p.2 / Chapter 1.1 --- Molecular Hamiltonian --- p.2 / Chapter 1.2 --- Hartree Products --- p.5 / Chapter 1.3 --- Slater Determinants and Pauli Exclusion Principle --- p.6 / Chapter 1.4 --- Expansion of Total Electronic Energy in terms of Integrals over MOs --- p.8 / Chapter 1.5 --- Derivation of the Hartree-Fock Equations --- p.11 / Chapter 1.6 --- Orbital Energies and the Koopmans' Theorem --- p.14 / Chapter 1.7 --- AO Basic Sets --- p.17 / Chapter 1.7.1 --- Slater-Type Orbitals --- p.18 / Chapter 1.7.2 --- Gaussian Functions --- p.18 / Chapter 1.8 --- Self-Consistent Field Calculation --- p.19 / Chapter 1.9 --- Hartree-Fock Limit --- p.20 / Chapter 1.10 --- Electron Correlation --- p.20 / Chapter 1.10.1 --- Configuration Interaction --- p.20 / Chapter 1.10.2 --- Density Functional Theory --- p.21 / Chapter 2 --- Theoretical Investigation of Organic Light Emitting Molecules --- p.29 / Chapter 2.1 --- Introduction --- p.29 / Chapter 2.2 --- Methodology --- p.31 / Chapter 2.2.1 --- Theoretical Methodology --- p.31 / Chapter 2.2.2 --- Computational Methodology --- p.35 / Chapter 2.3 --- ADN series --- p.35 / Chapter 2.3.1 --- Molecular Structure --- p.36 / Chapter 2.3.2 --- Electronic Structure --- p.49 / Chapter 2.3.3 --- Absorption and Emission Energy --- p.55 / Chapter 2.3.4 --- Reorganization Energy --- p.56 / Chapter 2.3.5 --- Mobility --- p.57 / Chapter 2.3.6 --- Summary on ADN series --- p.66 / Chapter 2.4 --- XOT series --- p.67 / Chapter 2.4.1 --- Molecular Structure --- p.68 / Chapter 2.4.2 --- Electronic Structure --- p.89 / Chapter 2.4.3 --- Absorption and Emission Energy --- p.96 / Chapter 2.4.4 --- Reorganization Energy and Mobility --- p.98 / Chapter 2.4.5 --- Summary on XOT series --- p.100 / Chapter 2.5 --- KPA series --- p.102 / Chapter 2.5.1 --- Molecular Structure --- p.102 / Chapter 2.5.2 --- Electronic Structure --- p.123 / Chapter 2.5.3 --- Absorption and Emission Energy --- p.131 / Chapter 2.5.4 --- Reorganization Energy and Mobility --- p.131 / Chapter 2.5.5 --- Summary on KPA series --- p.133 / Chapter 2.6 --- NPA series --- p.136 / Chapter 2.6.1 --- Molecular Structure --- p.136 / Chapter 2.6.2 --- Electronic Structure --- p.160 / Chapter 2.6.3 --- Absorption and Emission Energy --- p.166 / Chapter 2.6.4 --- Reorganization Energy and Mobility --- p.167 / Chapter 2.6.5 --- Summary on NPA series --- p.169 / Chapter II --- Analytical Studies of Polarons and the Electron-Phonon Interaction / 極子與電子一聲子相互作用的解析研究 --- p.172 / Chapter 3 --- Study on Holstein Model Using Variational Approximation --- p.173 / Chapter 3.1 --- Holstein Hamiltonian --- p.173 / Chapter 3.2 --- Variational Transformation --- p.175 / Chapter 3.2.1 --- Lang-Firsov Transformation --- p.175 / Chapter 3.2.2 --- Squeezing Transformation --- p.177 / Chapter 3.3 --- Energy and Static Correlation Functions --- p.179 / Chapter 4 --- Study on Holstein Model Using Coupled-Cluster Method --- p.193 / Chapter 4.1 --- Approximation in the Coupled-Cluster Method --- p.193 / Chapter 4.2 --- Approach 1 --- p.195 / Chapter 4.2.1 --- The Zeroth and the First Levels --- p.195 / Chapter 4.2.2 --- Energies and Static Correlation Functions --- p.196 / Chapter 4.3 --- Approach 2 --- p.206 / Chapter 4.3.1 --- The Zeroth and the First Levels --- p.206 / Chapter 4.3.2 --- Energies and Static Correlation Functions --- p.210 / Chapter 4.4 --- Approach 3 --- p.225 / Chapter 4.4.1 --- The Zeroth and the First Levels --- p.226 / Chapter 4.4.2 --- Energies and Static Correlation Functions --- p.228 / Chapter 4.5 --- Comparison with the Variational Method --- p.243
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_325577 |
| Date | January 2006 |
| Contributors | Yeung, Man Yi., Chinese University of Hong Kong Graduate School. Division of Physics. |
| Source Sets | The Chinese University of Hong Kong |
| Language | English, Chinese |
| Detected Language | English |
| Type | Text, bibliography |
| Format | print, xviii, 246, [3] leaves : ill. (some col.) ; 30 cm. |
| Rights | Use of this resource is governed by the terms and conditions of the Creative Commons “Attribution-NonCommercial-NoDerivatives 4.0 International” License (http://creativecommons.org/licenses/by-nc-nd/4.0/) |
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