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Updated: Jun 14, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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通过将轨道和职业优化相结合,增强低密度矩阵功能理论计算

Yi-Fan Yao1, Neil Qiang Su1

  • 1Center for Theoretical and Computational Chemistry, Frontiers Science Center for New Organic Matter, State Key Laboratory of Advanced Chemical Power Sources, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Department of Chemistry, Nankai University, Tianjin 300071, China.

The journal of physical chemistry. A
|August 29, 2024
PubMed
概括

一种新的合优化方法在减少密度矩阵函数理论 (RDMFT) 计算中同时更新轨道和职位. 与传统的脱方法相比,这种方法显著提高了融合速度和稳定性,使RDMFT变得更加实用.

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