北京科技大学数理学院教授，博士生导师。先后就职于瑞典隆德大学，中国科学院物理研究所。截至目前，已在Light: Science & Applications、Advance Materials、Small 等期刊上发表高水平论文150余篇，包含8篇ESI高被引论文，论文已被引用5600余次，单篇引用z高230次，H因子40。主持国家自然科学基金重大研究计划2项；国家自然科学基金面上项目2项；科技部重大研究计划1项 。

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