本书主要针对纳米光子学和光谱学中的计算模拟问题进行原理和应用上的介绍。主要分为原理和程序应用两部分；从计算原理上来说，还可以分为量子力学计算和经典力学模拟。本书采用量子力学和量子化学框架中的第一性原理技术对分子体系和固体体系及其表面的光谱学模拟和分析；以及使用经典电磁场理论对材料的光学性质和现象进行有限元计算，包括亚波长光学以及表面等离激元的分析和应用。本书在介绍原理、理论以及物理公式的同时，还会列出计算模拟的具体方法，比如程序输入文件、模型的构建方法以及后续分析绘图方法。也会给出一些批处理的实用脚本程序以方便读者使用。
本书可作为从事光子学和光学方向的研究生和科研人员的入门书籍和长期案头书目。旨在让初学者能尽快掌握计算模拟技术，并且在相当长一段时间内能从书中获得帮助。

Chapter 1 Introduction
Chapter 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 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
Chapter 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
Chapter 4 Vibration Spectrum Calculation and Analysis
4.1 IR spectra
4.2 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
Chapter 5 Calculation of Nonlinear Optical Properties
5.1 Two-photon absorption
5.1.1 Calculation method of TPA cross-section
5.1.2 Application of TPA calculation
5.2 Second order Harmonic wave generate
5.2.1 Sum-of-states
5.2.2 Calculation of SHG
Chapter 6 Calculation and Analysis of Molecular Chiral Spectra
6.1 Chirality
6.2 Chiral spectroscopy
6.2.1 Electron circular dichroism
6.2.2 Raman optical activity
Chapter 7 First Principles Calculation of Optical Properties of Solids
7.1 Optical properties of solids
7.2 Light absorption of inorganic solids 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
Chapter 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
8.3 Effective mass
8.4 Application of electronic structure method
Bibliography