納米光子學與光譜學中的計算模擬（Computational Simulation in Nanophotonics and Spectroscopy）

CONTENTS
Chapter 1  Introduction  1
Chapter 2  Theoretical Basis of Computational Simulation  7
2.1  Semi-empirical method  7
2.1.1  Introduction of semi-empirical method  7
2.1.2  The accuracy and applicable scale of the semi-empirical 
method  10
2.1.3  Mainstream software  11
2.2  Hartree-Fock method  16
2.3  Density functional theory  19
2.3.1  Difficulties in calculation of actual materials  19
2.3.2  Hohenberg-Kohn theorem   20
2.3.3  Exchange correlation functional  22
2.3.4  Selection of functional  24
2.3.5  How to change the functional  30
2.4  Basis sets  33
2.4.1  Selection of basis sets  33
2.4.2  Application of mixed basis set, custom basis set and pseudopotential basis 
set in Gaussian  48
2.4.3  Diffuse functions  61
Chapter 3  Calculation and Analysis of Electron Transition Spectra 69
3.1  Calculation method of excited states  69
3.1.1  Introduction  69
3.1.2  TDDFT  71
3.1.3  Other calculation methods excited states  77
3.1.4  Appendix: list of HF components of different DFT functionals 82
3.2  Analysis method of excited states  84
3.2.1  Hole-electron analysis   84
3.2.2  Quantitative description   86
3.2.3  Exciton binding energy  88
3.2.4  Ghost-Hunter index  89
Chapter 4  Vibration Spectrum Calculation and Analysis  91
4.1  IR spectra  91
4.2  Raman spectra  98
4.3  Calculation of vibration-resolved electronic spectra  100
4.3.1  Principles   100
4.3.2  Calculation methods  103
4.3.3  Additional parameters  107
4.4  Vibration mode  108
Chapter 5  Calculation of Nonlinear Optical Properties  112
5.1  Two-photon absorption  112
5.1.1  Calculation method of TPA cross-section   115
5.1.2  Application of TPA calculation  118
5.2  Second order Harmonic wave generate  120
5.2.1  Sum-of-states  120
5.2.2  Calculation of SHG  124
Chapter 6  Calculation and Analysis of Molecular Chiral Spectra   127
6.1  Chirality  127
6.2  Chiral spectroscopy  131
6.2.1  Electron circular dichroism   131
6.2.2  Raman optical activity  135
Chapter 7  First Principles Calculation of Optical Properties of Solids   138
7.1  Optical properties of solids  138
7.2  Light absorption of inorganic solids  139
7.3  Optical properties of semiconductor  140
7.3.1  Intrinsic semiconductor light absorption  140
7.3.2  Extrinsic semiconductor light absorption  141
7.4  Calculation of solid optical properties in common software  142
7.5  Application of solid optical properties in surface plasmon   146
Chapter 8  Application of Electronic Structure Method in Optical Calculation and 
Analysis 149
8.1  Energy band theory  149
8.1.1  Fundamental assumption 151
8.1.2  Conduction band 151
8.1.3  Valence and forbidden band  152
8.2  Density of states   153
8.3  Effective mass  155
8.4  Application of electronic structure method  157
Bibliography 164