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相关概念视频

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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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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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

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Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
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Predicting Molecular Geometry02:27

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VSEPR Theory for Determination of Electron Pair Geometries
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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相关实验视频

Updated: Jul 6, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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深度学习密度函数理论 汉密尔顿式用于高效的初始电子结构计算.

He Li1,2, Zun Wang1, Nianlong Zou1

  • 1State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics, Tsinghua University, Beijing, China.

Nature computational science
|January 4, 2024
PubMed
概括
此摘要是机器生成的。

深度学习现在代表了密度函数理论 (DFT) 哈密尔顿式,加速电子结构计算. 这种DeepH方法为材料科学发现提供了高精度和高效率.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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相关实验视频

Last Updated: Jul 6, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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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.
  • 人工智能的人工智能

背景情况:

  • 密度函数理论 (DFT) 的计算是计算密集的.
  • 当前的方法在电子结构计算中面临着精度-效率的权衡.

研究的目的:

  • 开发一个深度神经网络 (DeepH) 来表示DFT哈密尔顿式.
  • 在DFT中绕过计算要求很高的自相一致的字段代.
  • 为了提高初始电子结构计算的效率.

主要方法:

  • 采用了一个传递信息的神经网络框架.
  • 该方法利用局部来处理DFT哈密尔顿矩阵的维度和尺寸共变量.
  • 深度神经网络被训练来表示晶体材料的哈密尔顿式.

主要成果:

  • DeepH方法表现出高精度和高效率.
  • 该方法在各种材料系统和物理性质中显示出良好的可转移性.
  • 该方法成功地解决了与DFT固有的准确性-效率困境.

结论:

  • DeepH在计算材料科学方面取得了重大进展.
  • 该方法可以探索大规模的材料系统,包括扭曲的范德瓦尔斯材料.
  • 这项工作为更快,更准确的材料发现铺平了道路.