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Updated: Jul 3, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

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通过将Piris自然轨道函数与扩展随机阶段近似相结合,激发状态

Juan Felipe Huan Lew-Yee1,2, Iván Alejandro Bonfil-Rivera1, Mario Piris2,3,4

  • 1Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México City C.P. 04510, Mexico.

Journal of chemical theory and computation
|February 14, 2024
PubMed
概括

本研究介绍了Piris自然轨道函数扩展随机相近似 (PNOF-ERPA) 方法,用于计算激发状态能量. 对于各种分子系统来说,PNOF-ERPA方法显示出有希望的准确性,特别是随着电子相关性的增加.

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¹H NMR: Long-Range Coupling

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