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Updated: Jul 5, 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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一个新的战略,以优化复杂的吸收潜力,用于计算共振能量和宽度

Jerryman A Gyamfi1, Thomas-C Jagau1

  • 1Department of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium.

Journal of chemical theory and computation
|January 23, 2024
PubMed
概括

优化空间参数与复杂吸收电位 (CAP) 强度一起,可以改善共振计算. 这种新方法可靠地最大限度地减少了对准确的电子结构共振理论的干扰.

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