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Updated: May 28, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Published on: May 27, 2020

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关于激发状态的密度功能价值键研究

Xun Wu1, Peikun Zheng1, Tingzhen Chen1

  • 1State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

Molecules (Basel, Switzerland)
|February 13, 2025
PubMed
概括

基于哈密尔顿矩阵校正的密度功能价值键 (hc-DFVB) 方法准确地描述了电子激发状态及其相互作用. 这种先进的方法在预测激发能量和状态排序方面优于传统的价值键自我一致场 (VBSCF).

关键词:
密度功能价值键方法密度功能价值键方法电子相关性电子相关性兴奋的状态 兴奋的状态国家互动互动.价值纽带理论的理论.

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