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

我们开发了全电子混合基方法作为一种纯粹原创的第一性原理方法，并建立了纳米和微材料设计的仿真系统。利用该模拟系统，我们进行了以下计算：我们对锗团簇的准粒子能谱进行了全电子计算。Rev. B(2006))，砷化镓簇和晶体（物理学）。Rev. B(2007))基于多体摄动理论的GW近似。用GW近似确定单粒子格林函数，用处理库仑相互作用引起的电子间多重散射的t矩阵理论确定双粒子格林函数，计算了双电离能谱(J. Chem.；理论物理。（2005）)，二粒子波函数[j]。理论物理。（2006）)和俄歇电子能谱(Phys。启(2007))。此外，对于TTTA自由基的Mott绝缘体相，我们发现由于强烈的电子-电子斥力，库仑空穴导致了现场库仑能U （chemphychem）的显著降低。(2006))。基于时变密度泛函理论进行了全电子分子动力学模拟，研究了化学反应H_2+F_2⇔2HF的动力学，发现该反应在两个方向上都是绝热进行的，并且电子激发能平滑地转变为分子解离动能。理论物理。列托人。(2005))。我们还研究了Li_2和CH_4纳米复合材料的光捕获特性的动力学。理论物理。（2006）)和π共轭树突状聚合物（SSS1Pc） [j]。凝聚态物质（2007）)。我们发现，在低温条件下，C_60内^7Be的电子俘获衰变速度加快了1.5%。启。（2007）)和电子束辐照的熔融C_60聚合物显示半金属电子结构(Eur。理论物理。J. d .(2007))。

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)).