XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Elongation Method Applicable to Nonlinear Optics: TOWARDS LINEAR SCALING
Feng Long Gu1,2
1Center for Computational Quantum Chemistry, South China Normal University, Guangzhou, Guangdong 510631, China;
2CREST, Japan Science and Technology Agency (JST), Kawaguchi, Saitama, Japan
The elongation method is presented for linear scaling Hartree-Fock electronic structure calculations of periodic and/or aperiodic systems. The elongation method uses regional localization of molecular orbitals, instead of canonical molecular orbitals. The accuracy and timing of the method is demonstrated for several systems of interest such as polyglycine and BN nanotubes. Based on the high accuracy/efficiency elongation method for studying bio-and nano-systems, formulas for calculating nonlinear optical (NLO) properties of large systems are derived. First of all, it is to work out the formulas for localized molecular orbitals in the presence of external electric field, and then derive the elongation time-dependent Hartree-Fock (TDHF) equations. Finally, find the solution of the localized TDHF equations. The application is going to work out a program package to determine the NLO properties for large systems with high accuracy (error less than 10-6 au) and high efficiency (linear scaling or better). It is then applied to the NLO properties for bio-molecules, polymers, and nano-materials. It is expected to provide a tool for designing NLO materials and studying physical/chemical properties of huge systems.

[References]
[1] “Elongation Method for Polymers and its Application to Nonlinear Optics, in Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizabilities”, Feng Long Gu, Akira Imamura, and Yuriko Aoki, (edited by G. Maroulis, Imperial College Press), Vol. 1, Page 97-177, 2006.
[2] F. L. Gu, Y. Aoki, A. Imamura, D. M. Bishop, and B. Kirtman, Mol. Phys. 101 (2003) 1487.
[3] S. Ohnishi, F. L. Gu, K. Naka, A. Imamura, B. Kirtman, and Y. Aoki, J. Phys. Chem. A, 108 (2004) 8478.


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