Intro
Acknowledgement
Contents
1 Introduction
2 Theoretical Basis of Computational Simulation
2.1 Semi-empirical Method
2.1.1 Introduction of Semi-empirical Method
2.1.2 The Accuracy and Applicable Scale of the Semi-empirical Method
2.1.3 Mainstream Software
2.2 Hartree Fock (HF) Method
2.3 Density Functional Theory
2.3.1 Difficulties in Calculation of Actual Materials
2.3.2 Hohenberg-Kohn Theorem
2.3.3 Exchange Correlation Functional
2.3.4 Selection of Functional
2.3.5 How to Change the Functional
2.4 Basis Sets
2.4.1 Selection of Basis Sets

2.4.2 Application of Mixed Basis Set, Custom Basis Set and Pseudopotential Basis Set in Gaussian
2.4.3 Diffuse Functions
3 Calculation and Analysis of Electron Transition Spectra
3.1 Calculation Method of Excited States
3.1.1 Introduction
3.1.2 TDDFT
3.1.3 Other Calculation Methods Excited States
3.1.4 Appendix: List of HF Components of Different DFT Functionals
3.2 Analysis Method of Excited States
3.2.1 Hole-Electron Analysis
3.2.2 Quantitative Description
3.2.3 Exciton Binding Energy
3.2.4 Ghost-Hunter Index

4 Vibration Spectrum Calculation and Analysis
4.1 IR Spectra
4.2 Raman Spectra
4.2.1 Spontaneous and Resonance Raman Spectra
4.3 Calculation of Vibration-Resolved Electronic Spectra
4.3.1 Principles
4.3.2 Calculation Methods
4.3.3 Additional Parameters
4.4 Vibration Mode
5 Calculation of Nonlinear Optical Properties
5.1 Two-Photon Absorption (TPA)
5.1.1 Calculation Method of TPA Cross-Section
5.1.2 Application of TPA Calculation
5.2 Second Order Harmonic Wave Generate (SHG)
5.2.1 Sum-of-States (SOS)
5.2.2 Calculation of SHG

6 Calculation and Analysis of Molecular Chiral Spectra
6.1 Chirality
6.2 Chiral Spectroscopy
6.2.1 Electron Circular Dichroism (ECD)
6.2.2 Raman Optical Activity (ROA)
7 First Principles Calculation of Optical Properties of Solids
7.1 Optical Properties of Solids
7.2 Light Absorption of Inorganic Solids
7.3 Optical Properties of Semiconductor
7.3.1 Intrinsic Semiconductor Light Absorption
7.3.2 Extrinsic Semiconductor Light Absorption
7.4 Calculation of Solid Optical Properties in Common Software
7.5 Application of Solid Optical Properties in Surface Plasmon

8 Application of Electronic Structure Method in Optical Calculation and Analysis
8.1 Energy Band Theory
8.1.1 Fundamental Assumption
8.1.2 Conduction Band
8.1.3 Valence and Forbidden Band
8.2 Density of States (DOS)
8.3 Effective Mass
8.4 Application of Electronic Structure Method
Appendix References