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相关概念视频

The Pauli Exclusion Principle03:06

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The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
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The Quantum-Mechanical Model of an Atom02:45

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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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Electron Orbital Model01:18

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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.
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It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
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In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
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Ampere-Maxwell's Law: Problem-Solving01:17

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A parallel-plate capacitor with capacitance C, whose plates have area A and separation distance d, is connected to a resistor R and a battery of voltage V. The current starts to flow at t = 0. What is the displacement current between the capacitor plates at time t? From the properties of the capacitor, what is the corresponding real current?
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Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
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通过机器学习将量子多电子问题减少到两个电子

LeeAnn M Sager-Smith1, David A Mazziotti1

  • 1Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois60637, United States.

Journal of the American Chemical Society
|October 4, 2022
PubMed
概括
此摘要是机器生成的。

一种新的机器学习方法简化了复杂的化学计算. 这种方法学习双质职业,将许多电子问题减少到一个有效的两个电子问题,以准确的电子结构预测.

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科学领域:

  • 计算化学
  • 量子力学
  • 机器学习

背景情况:

  • 许多电子问题在计算化学中构成重大挑战,现有的方法与系统大小相差.
  • 分子能量的计算依赖于双电子波函数,但确定它们的占用分布 (双质占用) 是复杂的.
  • 一个扩展的"aufbau"原则提供了一个物理上优雅的方法,但需要准确的双重职业分布.

研究的目的:

  • 为电子结构计算引入一种新的计算范式.
  • 开发一种能够学习双元职业分布的机器学习模型.
  • 解决计算化学中的许多电子问题的挑战.

主要方法:

  • 使用卷积神经网络来学习近似的双胞胎占用分布.
  • 神经网络使用2-7个碳原子的碳化合物同位素进行训练.
  • 该模型通过预测八同位素和较大的碳化合物 (8-15碳) 的能量来验证.

主要成果:

  • 卷积神经网络成功学习了N-可表示性条件,确保了有效的电子分布.
  • 该模型准确地预测了超出其训练集的系统的分子能量.
  • 这种方法证明了将多电子问题降低到有效的两电子问题的可行性.

结论:

  • 机器学习提供了一个强大的工具来克服传统的计算化学方法的局限性.
  • 这种新范式通过有效地解决多电子问题,使得精确的电子结构预测成为可能.
  • 开发的方法为高效准确的分子能量计算开辟了新的途径.