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Updated: Sep 12, 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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嵌入式密度矩阵重规范化组:对于非线性量子化学来说,尺寸广泛且准确

Shaun Weatherly1, Troy Van Voorhis1

  • 1Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

Journal of chemical theory and computation
|August 7, 2025
PubMed
概括

我们介绍了引导嵌入密度矩阵重规范化组 (BE-DMRG),这是一种克服传统DMRG模拟量子系统的局限性的新方法. BE-DMRG证明了尺寸扩展性和准确性,使复杂分子的精确模拟成为可能.

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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