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相关概念视频

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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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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Molecular Orbital Theory II03:51

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Hybridization of Atomic Orbitals II03:35

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sp3d and sp3d 2 Hybridization
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Hybridization of Atomic Orbitals I03:24

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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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The Energies of Atomic Orbitals03:21

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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.
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斯拉科网:一个统一的Slater-Koster紧密结合框架,使用周期表的神经网络基础设施.

Kamal Choudhary1,2

  • 1Department of Materials Science and Engineering, Whiting School of Engineering, The Johns Hopkins University, Baltimore, Maryland 21218, United States.

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概括
此摘要是机器生成的。

斯拉科网有效地使用学习的斯莱特-科斯特形式主义预测电子带结构. 这种框架提高了比传统方法更准确的准确性,并使快速的材料发现成为可能.

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科学领域:

  • 计算材料科学科学 计算材料科学
  • 量子化学 是一个量子化学.
  • 固态物理 固态物理

背景情况:

  • 准确的电子带结构预测对于材料设计至关重要.
  • 现有的机器学习模型缺乏普遍性,传统的斯莱特-科斯特 (SK) 模型具有有限的可转移性,需要手动参数化.
  • 对低准确度数据的培训阻碍了传统的SK模型性能.

研究的目的:

  • 开发一个通用和有效的框架来预测电子频段结构.
  • 克服现有的机器学习和传统紧密结合模型的局限性.
  • 为了实现新材料发现的快速电子结构选.

主要方法:

  • 介绍了SlaKoNet,一个参数优化框架学习基于SK的哈密尔顿矩阵元素.
  • 在65个元素中利用自动区分来进行参数学习.
  • 在JARVIS-DFT数据库中的20,000多个材料上训练,使用TBmBJ功能.

主要成果:

  • 在对实验数据进行带隙预测时,获得了0.74 eV的平均绝对误差 (MAE).
  • 与标准GGA功能的改善 (MAE = 1.14 eV).
  • 展示了可扩展性,在GPU上加速度高达8.4倍.

结论:

  • 斯拉科网为传统方法提供了一个计算上有利且可解释的替代方案.
  • 该框架允许高效准确的电子结构选.
  • 斯拉科网 (SlaKoNet) 有助于加速发现具有特定属性的材料.