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

定　價：￥69.00

作　者：	孫萌濤、穆希皎
出版社：	清華大學出版社
叢編項：
標　簽：	暫缺

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ISBN：	9787302570998	出版時間：	2021-11-01	包裝：	平裝-膠訂
開本：	16開	頁數(shù)：	176	字數(shù)：

內容簡介

　　本書針對于納米光子學和光譜學中的計算模擬問題進行原理和應用上的介紹。主要分為原理和程序應用兩部分。從計算原理上來說，還可以分為量子力學計算和經(jīng)典力學模擬。主要是采用量子力學和量子化學框架中的性原理技術對于分子體系和固體體系及其表面的光譜學模擬及其分析；以及使用經(jīng)典電磁場理論對于材料的光學性質和現(xiàn)象進行有限元計算。其中包括亞波長光學以及表面等離激元的分析和應用。本書在介紹原理，理論以及物理公式的同時，還會列出計算模擬的具體方法，比如程序輸入文件，模型的構建方法以及后續(xù)分析繪圖方法。

作者簡介

　　北京科技大學數(shù)理學院教授，博士生導師。先后就職于瑞典隆德大學，中國科學院物理研究所。截至目前，已在Light： Science & Applications、Advance Materials、Small 等期刊上發(fā)表高水平論文150余篇，包含8篇ESI高被引論文，論文已被引用5600余次，單篇引用230次，H因子40。主持國家自然科學基金重大研究計劃2項；國家自然科學基金面上項目2項；科技部重大研究計劃1項。

圖書目錄

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