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相关概念视频

Electron Orbital Model01:18

Electron Orbital Model

71.5K
Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
71.5K
Fermi Level Dynamics01:12

Fermi Level Dynamics

619
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
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The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

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In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
29.8K
Atomic Orbitals02:44

Atomic Orbitals

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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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Molecular Orbital Theory I02:35

Molecular Orbital Theory I

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Overview of Molecular Orbital Theory
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Updated: Jan 6, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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基于轨道的相关电子核动力学,用于具有精确因数分解的扩展系统.

Daeho Han1,2, Jae Hyeok Lee1, Seung Kyu Min1,2,3

  • 1Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST), 50 UNIST-gil, Ulju-gun, Ulsan 44919, Republic of Korea.

Journal of chemical theory and computation
|November 16, 2025
PubMed
概括

我们开发了一种高效的计算框架,用于模拟大型系统中的电子核动力学,使用精确的因子分解方法. 这种方法准确地模拟量子效应,从而对材料特性进行物理现实的模拟.

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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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相关实验视频

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科学领域:

  • 量子化学 是一个量子化学.
  • 计算材料科学科学 计算材料科学
  • 凝聚物质物理学 凝聚物质物理学

背景情况:

  • 模拟电子核动力学对于理解化学反应和材料特性至关重要.
  • 由于计算复杂性,现有的方法经常与大型,扩展的系统作斗争.
  • 精确因子化 (XF) 形式主义提供了一种严格的方式来分离电子和核运动.

研究的目的:

  • 引入一种基于轨道的实用框架,用于模拟扩展系统中的相关电子核动力学.
  • 将实时时间依赖密度函数理论 (TD-DFT) 与XF形式主义合并.
  • 开发一个高效的算法,用于数千个原子的系统中非adiabatic过程.

主要方法:

  • 实现精确因数分解 (XF) 形式主义.
  • 应用经典路径近似的方法.
  • 在Kohn-Sham基准中纳入对对 XF 衍生失干性纠正.
  • 开发时间依赖的Kohn-Sham (TDKS) 方程,将TD-DFT和XF合并.

主要成果:

  • 开发了一种高效的算法,用于模拟扩展系统中的非adiabatic进程.
  • 基于XF的方法对扩展系统的首次应用是在螺旋型孔输送材料上进行的.
  • 包括XF衍生的脱相干性纠正了非物理的持久相干性,产生了物理一致的放松.

结论:

  • 开发的框架为模拟扩展系统中复杂的电子核动态提供了实用和有效的方法.
  • 在非adiabatic动态中获得物理准确的结果,XF衍生的脱凝是必不可少的.
  • 这项工作为在大规模材料中准确模拟量子动力学铺平了道路.