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Assessment of Equation-of-Motion Coupled-Cluster Methods with Approximate Treatments of Higher-Order Excitations and Development of Novel Schemes for Accurate Calculations of Diradical Electronic Spectra and Bond Breaking

机译：运动方程耦合簇方法的评估和高阶激励的近似处理，并开发了精确计算双基电子光谱和键断裂的新方案

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作者
Ajala, Adeayo Olayinka;
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作者单位

Michigan State University;

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授予单位 Michigan State University;
学科
学位 Ph.D.
年度 2017
页码 215 p.
总页数 215
原文格式 PDF
正文语种 eng
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专利

1. Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals [J] . Krylov AI Accounts of Chemical Research . 2006,第2期

机译：自旋翻转运动耦合簇电子结构方法，用于描述激发态，键断裂，双基和三基
2. Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations [J] . Yannick J.Bomble, Jamal C.Saeh, John F.Stanton, The Journal of Chemical Physics . 2005,第15期

机译：电离态的运动方程耦合簇方法，对三重激发近似
3. Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations [J] . Bomble YJ, Saeh JC, Stanton JF, The Journal of Chemical Physics . 2005,第15期

机译：电离态的运动方程耦合簇方法，对三重激发近似
4. Comparison of rigorous vs approximate methods for accurate calculation of 2D-materials band structures and applications to THz nanoelectronics [C] . Pierantoni L., Mencarelli D., Sindona A., IEEE MTT-S International Microwave Symposium . 2015

机译：精确与近似方法的比较，以精确计算2D材料的能带结构并应用于太赫兹纳米电子技术
5. I. Measurement of gf-values for singly ionized chromium using the reflected wave region of a shock tube. II. Experimental investigation of the approach to equilibrium ionization and electronic excitation in shock-heated mixtures of chromium and argon. III. Approximate spectral absorption coefficient calculations for electronic band systems belonging to diatomic molecules [O] . Shackleford William L. 1964

机译：I.使用激波管的反射波区域测量单电离铬的gf值。 II。铬与氩冲击加热混合物平衡电离和电子激发方法的实验研究。 III。属于双原子分子的电子能带系统的近似光谱吸收系数计算

Assessment of Equation-of-Motion Coupled-Cluster Methods with Approximate Treatments of Higher-Order Excitations and Development of Novel Schemes for Accurate Calculations of Diradical Electronic Spectra and Bond Breaking

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