Nonlinear Sciences – Chaotic Dynamics
Scientific paper
2006-11-22
J. Phys. Soc. Jpn. 76, 013001 (2007)
Nonlinear Sciences
Chaotic Dynamics
4 pages, 5 figures, the revised version will appear in J. Phys. Soc. Jpn. Vol.76 (No.1)
Scientific paper
10.1143/JPSJ.76.013001
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally constructed from the ab initio molecular orbital method and the classical statistical mechanics with the fictitious parameter representing the coupling strength between solute and solvent. We obtain a number of one-electron orbital energies of the solute molecule derived from the Hartree-Fock approximation, and eigenvalue-statistical analysis developed in the study of nonintegrable systems is applied to them. Based on the results, we analyze localization properties of the electronic wavefunctions under the influence of the solvent.
Aoyagi Mutsumi
Kobayashi Taizo
Maki Jun
Nogita Rie
Ooba Jun'ichi
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