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相关概念视频

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

42.4K
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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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...
67.9K
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 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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Electron Behavior00:54

Electron Behavior

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Overview
Electrons are negatively charged subatomic particles that are attracted to an orbit around the positively-charged nucleus of an atom. They reside in locations that are associated with energy levels called shells and are further organized into sub-shells and orbitals within each shell.
Electrons Orbit the Nucleus
Electrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the...
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相关实验视频

Updated: Jul 14, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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机器学习电子结构方法基于一个电子的低密度矩阵.

Xuecheng Shao1, Lukas Paetow2, Mark E Tuckerman3,4,5,6

  • 1Department of Chemistry, Rutgers University, Newark, NJ, 07102, USA. xuecheng.shao@rutgers.edu.

Nature communications
|October 7, 2023
PubMed
概括
此摘要是机器生成的。

使用一个电子减少密度矩阵的机器学习模型可以创建准确的替代电子结构方法. 这些模型有效地预测分子特性和动态,绕过计算密集的算法.

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科学领域:

  • 计算化学计算化学
  • 量子力学就是量子力学.
  • 机器学习 机器学习

背景情况:

  • 密度函数理论 (DFT) 建立了外部电位和电子密度之间的关系.
  • 一个电子减少密度矩阵是电子结构计算的关键组成部分.
  • 现有的电子结构方法在计算上可能很昂贵.

研究的目的:

  • 开发机器学习模型,作为传统电子结构方法的替代品.
  • 用一个电子减少密度矩阵作为中央学习量.
  • 为了使分子性质和动态的有效计算.

主要方法:

  • 在一个电子的低密度矩阵上训练机器学习模型.
  • 为DFT,Hartree-Fock和完整的配置交互生成了替代模型.
  • 应用模型从小分子 (水) 到更大的化合物 (,) 的系统.

主要成果:

  • 替代模型准确地预测了分子可观测值,能量和原子力.
  • 产生了带间隙,Kohn-Sham轨道和红外光谱.
  • 在没有自相一致的场理论的情况下,启用了ab-initio分子动力学模拟.

结论:

  • 基于一个电子减少密度矩阵的机器学习替代品提供了传统方法的计算效率高的替代方案.
  • 这些替代品可以重现标准电子结构理论的能力.
  • QMLearn Python 软件包提供了一个可访问的实现.