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Updated: Jul 24, 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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测量器不变激发状态线性和二次响应属性在元概括梯度近似中

Robin Grotjahn1, Filipp Furche1

  • 1Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, United States.

Journal of chemical theory and computation
|July 3, 2023
PubMed
概括

尺寸不变对于电子结构方法至关重要. 这项研究对激发状态属性实施了标量不变电流-元泛化梯度近似 (cMGGAs),显示了在预测分子属性方面提高准确性的潜力.

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Linear systems are characterized by two main properties: superposition and homogeneity. Superposition allows the response to multiple inputs to be the sum of the responses to each individual input. Homogeneity ensures that scaling an input by a scalar results in the response being scaled by the same scalar.
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