Renormalized Electron Propagator Theory: Development, Application and Interpretation

在理论和计算化学的资助下， 化学系教授奥尔蒂斯的程序将申请 电子传播子理论的电子计算 小分子的结构。计算将有助于 解释电子结构和键合的许多 有趣的原子和分子系统。 电子传播子理论提供了一个相关的单电子 通过精确的电子计算得到的成键图 结合能和费曼-戴森振幅。改进 现有码将集中于传播子重正化。 参考状态平均值将得到改善， 利用耦合团簇的振幅进行阶次校正 单打和双打计算。对角化 超算子哈密顿矩阵及其算法 逆迭代将导致算子流形 再正规化完整的双电子转换将 促进对大分子的计算， 其他代码。单电子态和能量的依赖关系 链长和局部构象将探讨 聚硅烷低聚物。键能与 电离能将被研究为半沙， 有机金属三原子自由基的非共振辐射 将通过计算地面和激励 态势能面。的解释 各种双里德伯阴离子的稳定性将寻求 通过一张电子照片。

With this grant in the Theoretical and Computational Chemistry Program of the Chemistry Division Professor Ortiz will apply electron propagator theory to the computation of the electronic structure of small molecules. The computations will aid in the interpretation of the electronic structure and bonding of many interesting atomic and molecular systems. Electron propagator theory provides a correlated one-electron picture of bonding through accurate calculations of electron binding energies and Feynman-Dyson amplitudes. Improvements to existing codes will concentrate on propagator renormalizations. Reference state averages will be improved with certain infinite order corrections by employing amplitudes from coupled cluster singles and doubles calculations. Diagonalization of the superoperator Hamiltonian matrix with an algorithm based on inverse iterations will result in operator manifold renormalizations. Full two-electron transformations will facilitate calculations on large molecules and interface with other codes. The dependence of one-electron states and energies on chain length and on local conformations will be explored for polysilane oligomers. Relationships between bond energies and ionization energies will be studied for half-sandwhich organometallics. Nonresonant emissions in triatomic radicals will be considered through calculations of ground and excited state potential energy surfaces. Explanations for the stabilities of various double Rydberg anions will be sought through one electron pictures.