Development and Application of a Simulation System for Nano- and Micro-Materials Design

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We have developed all-electron mixed basis approach as a purely original first principles method and built a simulation system for nano- and micro-materials design. Using this simulation system, we have performed following calculations:We performed all-electron calculations of the quasiparticle energy spectra of Ge cluster (Phys. Rev. B (2006)), GaAs clusters and crystal (Phys. Rev. B (2007)) by means of the GW approximation based on the many-body perturbation theory.Determining one-particle Green's function by means of the GW approximation and two-particle Green's function by means of the T-matrix theory dealing with the multiple scattering between electrons due to Coulomb interaction, we have calculated double ionization energy spectra (J. Chem. Phys. (2005)), two-particle wave functions (J. Chem. Phys. (2006)), and Auger electron spectra (Phys. Rev. (2007)). Moreover, for the Mott insulator phase of TTTA radical, we found that the Coulomb hole due to the strong electron-electron repulsion causes significant reduction of the on-site Coulomb energy U (ChemPhysChem. (2006)).Carrying out all-electron molecular dynamics simulation based on the time-dependent density functional theory, we investigated the dynamics of the chemical reaction H_2+F_2⇔2HF, and found that this reaction diabatically proceeds both directions and the electron excitation energy smoothly changes into the kinetic energy of molecular dissociation (Chem. Phys. Lett. (2005)). We also investigated the dynamics of the light harvesting property of nanocomposite of Li_2 and CH_4 (J. Chem. Phys. (2006)) and π-conjugate dendrimer (SSS1Pc) (J. Phys. Condensed Matter (2007)).We found that electron capture decay of ^7Be speeds up by 1.5% inside C_60 at low temperature (Phys. Rev. Lett. (2007)) and that electron-beam-irradiated fused C_60 polymers show semimetallic electronic structure (Eur. Phys. J. D. (2007)).