Li, Kwan Ho = 多體量子系統問題 / 李君豪. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2007. / Includes bibliographical references (leaves [243]-246). / Text in English; abstracts in English and Chinese. / Li, Kwan Ho = Duo ti liang zi xi tong wen ti / Li Junhao. / Abstract --- p.i / Acknowledgment --- p.iv / Chapter I --- Computational Quantum Mechanics and Its Applications --- p.1 / Chapter 1 --- Theoretical Methodology of Electronic Structures --- p.2 / Chapter 1.1 --- The Schrodinger Equation --- p.3 / Chapter 1.2 --- Molecular Hamiltonian and Born-Oppenheimer Approximation --- p.4 / Chapter 1.3 --- The Variational Method --- p.7 / Chapter 1.3.1 --- Rayleigh-Ritz Variation Principle --- p.7 / Chapter 1.3.2 --- Linear Variation --- p.8 / Chapter 1.4 --- Many-Electron Wavfunction --- p.9 / Chapter 1.4.1 --- Hartree-product Wavefunction --- p.9 / Chapter 1.4.2 --- Slater Determinant and the Pauli Exclusion Principle --- p.11 / Chapter 1.5 --- The Expectation Value of Total Electronic Energy --- p.13 / Chapter 1.6 --- Derivation of the Hartree-Fock Equations --- p.16 / Chapter 1.7 --- Orbital Energies and the SCF Total Electronic Energy --- p.19 / Chapter 1.8 --- Koopmans' Theorem --- p.20 / Chapter 1.9 --- The LCAO expansion and Self-Consistent Field Calculation --- p.22 / Chapter 1.10 --- AO Basis Sets --- p.23 / Chapter 1.10.1 --- Slater-Type Orbitals --- p.24 / Chapter 1.10.2 --- Gaussian Functions --- p.24 / Chapter 1.11 --- Hartree-Fock Limit --- p.25 / Chapter 1.12 --- Electron Correlation --- p.26 / Chapter 1.12.1 --- Weakness in the Single Determinantal Wavefunction --- p.26 / Chapter 1.12.2 --- Configuration Interaction --- p.26 / Chapter 1.13 --- Density Functional Theory --- p.27 / Chapter 1.13.1 --- Early approximations --- p.28 / Chapter 1.13.2 --- Hohenberg-Kohn Theorems --- p.31 / Chapter 1.13.3 --- Kohn-Sham (KS) Method --- p.33 / Chapter 1.13.4 --- Exchange-Correlation Energy Functional and B3LYP --- p.36 / Chapter 2 --- Theoretical Investigation of Oxadiazole-Triphenylamine Based Compounds --- p.40 / Chapter 2.1 --- Organic Light Emitting Diode and Oxadiazole-Triphenylamine Based Com- pounds --- p.40 / Chapter 2.2 --- Methodology --- p.42 / Chapter 2.2.1 --- Theoretical Methodology --- p.42 / Chapter 2.2.2 --- Computational Methodology --- p.46 / Chapter 2.3 --- Computational Results --- p.47 / Chapter 2.3.1 --- Molecular Structure --- p.47 / Chapter 2.3.2 --- Electronic Structure --- p.79 / Chapter 2.4 --- Absorption and Emission Energy --- p.94 / Chapter 2.5 --- Reorganization Energy and Mobility --- p.95 / Chapter 2.6 --- Summary --- p.99 / Chapter 3 --- The Transport Properties of Oligoacenes --- p.102 / Chapter 3.1 --- Introduction --- p.102 / Chapter 3.2 --- Computational Details --- p.103 / Chapter 3.3 --- Results and Discussions --- p.103 / Chapter 3.3.1 --- Molecular Configuration --- p.103 / Chapter 3.3.2 --- Reorganization Energy --- p.106 / Chapter 3.3.3 --- Coupling Matrix Element --- p.107 / Chapter 3.4 --- Conclusion --- p.133 / Chapter 4 --- The Transport Properties in Rubrene Thin Film and Crystal --- p.135 / Chapter 4.1 --- Introduction --- p.135 / Chapter 4.2 --- Computational Details --- p.137 / Chapter 4.3 --- Results and Discussions --- p.137 / Chapter 4.3.1 --- Molecular Structure --- p.137 / Chapter 4.3.2 --- Frontier Orbitals --- p.144 / Chapter 4.3.3 --- Reorganization Energy --- p.147 / Chapter 4.3.4 --- Coupling Matrix Element and Mobility --- p.147 / Chapter 4.4 --- Conclusion --- p.175 / Chapter II --- Analytical Studies of Anisotropic Spin-1/2 Heisenberg Anti-ferromagnetic Linear Chains --- p.177 / Chapter 5 --- Coupled-Cluster Approximation for Two Anisotropic Spin-1/2 Heisenberg Antiferromagnetic Linear Chains with Inter-chain Anisotropic Ferromagnetic Interaction --- p.178 / Chapter 5.1 --- Introduction --- p.178 / Chapter 5.2 --- Approximation in the Coupled-Cluster Method --- p.179 / Chapter 5.3 --- Anisotropic spin-1/2 Heisenberg Antiferromagnetic Model in One Dimension --- p.183 / Chapter 5.3.1 --- The Zeroth Level --- p.185 / Chapter 5.3.2 --- The First Level --- p.186 / Chapter 5.3.3 --- The Second Level --- p.189 / Chapter 5.4 --- Two Anisotropic Spin-1/2 Heisenberg Antiferromagnetic Linear Chains with Inter-chain Anisotropic Ferromagnetic Interaction --- p.198 / Chapter 5.4.1 --- The Zeroth Level --- p.199 / Chapter 5.4.2 --- The First Level --- p.201 / Chapter 5.4.3 --- The Second Level --- p.206 / Chapter 5.5 --- Conclusion --- p.242 / Bibliography --- p.243
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_326184 |
| Date | January 2007 |
| Contributors | Li, Kwan Ho., 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, xix, 246 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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