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Updated: Jan 16, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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优化B97型密度函数近似,全球混合和距离隔离的混合能源函数与TAO-DFTT中的D4分散校正

Shaozhi Li1, Jeng-Da Chai1,2,3

  • 1Department of Physics, National Taiwan University, Taipei 10617, Taiwan.

Journal of chemical theory and computation
|September 29, 2025
PubMed
概括

新的密度函数近似改进了多引用系统的计算. 热辅助占用密度函数理论 (TAO-DFT) 函数如TAO-ωB97X-D4为单个和多个引用系统提供了更好的准确性.

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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