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Updated: Jun 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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预测原子轨道作为最佳虚拟空间,用于基于激发状态投影的嵌入计算

Ádám B Szirmai1,2, Bence Hégely3,4,5, Attila Tajti1

  • 1Laboratory of Theoretical Chemistry, Institute of Chemistry, ELTE Eötvös Loránd University, P.O. Box 32, H-1518 Budapest, Hungary.

Journal of chemical theory and computation
|April 16, 2024
PubMed
概括

投射原子轨道 (PAO) 技术通过创建更好的虚拟轨道来提高基于投射的嵌入 (PbE),从而为准确的量子化学计算提供更好的虚拟轨道. 这种方法提高了分子相互作用的嵌入方法的性能.

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