Citation: Xi-Yue CHENG, Myung-Hwan WHANGBO, Mao-Chun HONG, Shui-Quan DENG. Atom Response Theory of Nonlinear Optical Responses and Its Applications[J]. Chinese Journal of Structural Chemistry, ;2020, 39(12): 2172-2181. doi: 10.14102/j.cnki.0254-5861.2011-3019 shu

Atom Response Theory of Nonlinear Optical Responses and Its Applications

Xi-Yue CHENG ^{a, b} ,
Myung-Hwan WHANGBO ^{a, c} ,
Mao-Chun HONG ^a ,
Shui-Quan DENG ^{a, d,,}

a.
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China
b.
Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, China
c.
Department of Chemistry, North Carolina State University, Raleigh, NC 27695-8204, USA
d.
Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China, Fuzhou 350108, China

Corresponding author: Shui-Quan DENG, sdeng@fjirsm.ac.cn
Received Date: 3 October 2020
Accepted Date: 11 November 2020

Fund Project: the National Natural Science Foundation (NSF) of China 21921001the National Natural Science Foundation (NSF) of China 21703251the National Natural Science Foundation (NSF) of China 22031009the National Natural Science Foundation (NSF) of China 22075282the National Natural Science Foundation (NSF) of China 61874122the Strategic Priority Research Program of the Chinese Academy of Sciences (CAS) XDB20000000the National Key Research and Development Program of China 2016YFB0701001the NSF of Fujian Province 2019J05151the NSF of Fujian Province 2019J01121the Youth Innovation Promotion of CAS 2019302

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Second-order nonlinear optical (NLO) crystalline materials are fundamentally and technologically important for their ability to double or triple the frequency of lasers. This article provides a brief review of the atom response theory (ART) of NLO responses recently developed on the basis of the partial response functional method. The ART analysis enables one to quantitatively evaluate the contributions of individual constituent atoms to the second harmonic generation (SHG) response of a NLO crystal material on the basis of first principles DFT calculations. The general partitioning principles developed in our recent work provide the conceptual foundation for determining the functional motifs of SHG responses. In this mini review we will focus on the concepts and principles as well as on applications with examples. Some practically important empirical rules resulting from the ART studies will also be reviewed.
- atom response theory,
- nonlinear optical materials,
- functional motif,
- first-principles calculation
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