Calculations on nonlinear optical properties for large systems

For design purposes one needs to relate the structure of proposed materials to their NLO (nonlinear optical) and other properties, which is a situation where theoretical approaches can be very helpful in providing suggestions for candidate systems that subsequently can be synthesized and studied experimentally. This brief describes the quantum-mechanical treatment of the response to one or more external oscillating electric fields for molecular and macroscopic, crystalline systems. To calculate NLO properties of large systems, a linear scaling generalized elongation method for the efficient and accurate calculation is introduced. The reader should be aware that this treatment is particularly feasible for complicated three-dimensional and/or delocalized systems that are intractable when applied to conventional or other linear scaling methods.

• (hyper)Polarizability
• Application of the Elongation Method
• Elongation Finite-Field (FF) Method
• Elongation nlo Polarizability
• Linear Scaling Methods
• Molecule Hyperpolarizability
• NLO Calculations for Large Systems
• NLO Phenomenon
• nlo Calculation

• School of Chemistry and Environment, South China Normal University, Guangzhou, China

  Feng Long Gu

• Energy and Material Sciences, Kyushu University, Kasuga, Japan

  Yuriko Aoki

• Physical and Theoretical Chemistry, University of Saarland, Saarbrücken, Germany

  Michael Springborg

• Department of Chemistry and Biochemistry, University of California, Santa Barbara, USA

  Bernard Kirtman

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