Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems

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• 作者：Hiromi Nakai ; Takeshi Yoshikawa and Yutaro Nonaka
• 刊名：Journal of Computational Chemistry
• 出版年：2017
• 出版时间：January 05, 2017
• 年：2017
• 卷：38
• 期：1
• 页码：7-14
• 全文大小：706K
• ISSN：1096-987X

文摘

This study presents an efficient algorithm to search for the poles of dynamic polarizability to obtain excited states of large systems with nonlocal excitation nature. The present algorithm adopts a homogeneous search with a constant frequency interval and a bisection search to achieve high accuracy. Furthermore, the subtraction process of the information about the detected poles from the total dynamic polarizability is used to extract the undetected pole contributions. Numerical assessments confirmed the accuracy and efficiency of the present algorithm in obtaining the excitation energies and oscillator strengths of all dipole-allowed excited states. A combination of the present pole-search algorithm and divide-and-conquer-based dynamic polarizability calculations was found to be promising to treat nonlocal excitations of large systems.