Local CC2 response method based on the Laplace transform: orbital-relaxed first-order properties for excited states.
Local CC2 response method based on the Laplace transform: orbital-relaxed first-order properties for excited states.
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基于拉普拉斯变换的局部 CC2 响应方法：激发态的轨道松弛一阶特性。
DOI：
10.1063/1.4818586
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
M. Schütz
中科院分区：
文献类型：
--
作者：
Katrin Ledermüller;D. Kats;M. Schütz
本文提出了一种计算基态和电子激发态轨道弛豫一阶性质的多态局域CC2响应方法。它使治疗的激发态性质，包括轨道弛豫扩展的分子系统，是一个重要的一步，对核位移的分析梯度的方式。采用拉普拉斯变换方法对特征值问题和lambda方程进行了划分，即，这些方程的双方程部分在运行中被求逆，只留下要迭代求解的相应的有效单方程。此外，状态特定的局部近似是自适应的。密度拟合被用来分解电子排斥积分。局部近似的精度进行了测试和效率的新代码的有机敏化剂的太阳能电池的应用程序，其中包括约100个原子的例子证明。
A multistate local CC2 response method for the calculation of orbital-relaxed first order properties is presented for ground and electronically excited states. It enables the treatment of excited state properties including orbital relaxation for extended molecular systems and is a major step on the way towards analytic gradients with respect to nuclear displacements. The Laplace transform method is employed to partition the eigenvalue problem and the lambda equations, i.e., the doubles parts of these equations are inverted on-the-fly, leaving only the corresponding effective singles equations to be solved iteratively. Furthermore, the state specific local approximations are adaptive. Density-fitting is utilized to decompose the electron-repulsion integrals. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated on the example of an organic sensitizer for solar-cell applications, which consists of about 100 atoms.
二阶埃尔米特时间相关耦合团簇响应方法在激发能量和频率相关偶极子极化率中的应用
影响因子：
2.9
作者：
G. Wälz;D. Kats;D. Usvyat;T. Korona;M. Schütz
通讯作者：
M. Schütz