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相关概念视频

Molecular Orbital Theory I02:35

Molecular Orbital Theory I

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Overview of Molecular Orbital Theory
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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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MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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Electron Orbital Model01:18

Electron Orbital Model

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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...
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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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Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
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无轨道密度函数理论:用于大规模第一原理模拟的有吸引力的电子结构方法.

Wenhui Mi1,2,3, Kai Luo4, S B Trickey5

  • 1Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, PR China.

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概括

无轨密度函数理论 (OFDFT) 为Kohn-Sham DFT提供了一种计算效率高的替代方案,使更大的模拟成为可能. 这篇评论探讨了OFDFTT的情况.

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科学领域:

  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学
  • 凝聚物质物理学 凝聚物质物理学

背景情况:

  • 科恩-沙姆密度函数理论 (KSDFT) 是广泛使用的,但对于大型系统而言,计算成本昂贵.
  • KSDFT的高成本是由于计算Kohn-Sham轨道而产生的,这限制了它在大规模模拟中的应用.
  • 无轨道DFT (OFDFT) 消除了对明确轨道计算的需求,提供了更具可扩展性的方法.

研究的目的:

  • 审查OFDFT的历史背景和理论基础.
  • 讨论OFDFT开发精确的动能密度函数 (KEDF) 的挑战和最近的进展.
  • 调查OFDFT在各种科学领域的数值技术和应用.

主要方法:

  • 对OFDFT和KEDFs现有文献的审查.
  • 对不同类型的KEDF进行分析,包括一点,两点和机器学习的函数.
  • 对OFDFT的数值算法和实施策略的调查.

主要成果:

  • 与系统大小相比,OFDFT实现了近线性扩展,与KSDFT相比,大大降低了计算成本.
  • 在制定近似的KEDF方面取得了进展,尽管仍然存在挑战.
  • 目前正在探索各种KEDF和数值方法,以提高OFDFT的准确性和适用性.

结论:

  • OFDFT为模拟比KSDFT目前可行的更大,更复杂的系统提供了一个有希望的途径.
  • 继续开发KEDF和数值方法对于实现OFDFT的全部潜力至关重要.
  • 在材料科学,化学和物理中,OFDFT的应用正在出现,使得新的现象的探索成为可能.