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相关概念视频

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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Consider the wave equation for a sinusoidal wave moving in the positive x-direction. The wave equation is a function of both position and time. From the wave equation, two different graphs can be plotted.
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The de Broglie Wavelength02:32

The de Broglie Wavelength

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In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
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Molecular Orbital Theory I

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Overview of Molecular Orbital Theory
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Quantum Numbers02:43

Quantum Numbers

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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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Equations of Wave Motion

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Mathematically, the motion of a wave can be studied using a wavefunction. Consider a string oscillating up and down in simple harmonic motion, having a period T. The wave on the string is sinusoidal and is translated in the positive x-direction as time progresses. Sine is a function of the angle θ, oscillating between +A and −A and repeating every 2π radians. To construct a wave model, the ratio of the angle θ and the position x is considered.
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Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
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机器学习 量子力学波函数的机器学习

Mandira Dey1, Debashree Ghosh1

  • 1School of Chemical Sciences, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India.

The journal of physical chemistry. A
|October 31, 2023
PubMed
概括

机器学习和人工智能正在推进计算化学. 这些方法是解决复杂量子多体问题的关键,并为强相关系系统开发最佳波函数替代品.

科学领域:

  • 计算化学计算化学
  • 量子多体物理学 量子多体物理学
  • 机器学习 机器学习

背景情况:

  • 强烈相关的系统在计算化学中带来了重大挑战.
  • 传统的多参考方法已经开发出来,以解决这些复杂的系统.
  • 机器学习和人工智能的出现为量子力学计算提供了新的途径.

研究的目的:

  • 为了回顾应用机器学习到量子多体问题的里程碑.
  • 探索人工智能如何影响波函数的发展.
  • 突出机器学习对计算化学挑战的影响.

主要方法:

  • 关于量子化学中的机器学习应用的文献综述.
  • 对解决量子多体问题的各种机器学习方法的分析.
  • 讨论使用人工智能优化波函数的进步.

主要成果:

  • 机器学习方法在解决强烈相关的系统方面表现有前途.
  • 各种机器学习技术已经成功地集成到量子化学中.
  • 在通过人工智能开发最佳波函数替代品方面取得了重大进展.

结论:

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  • 机器学习代表了解决具有挑战性的量子多体问题的范式转变.
  • 人工智能的整合对于计算化学的未来进步至关重要.
  • 持续的机器学习研究可能会为强烈相关的系统提供更高效,更准确的解决方案.