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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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Atomic Nuclei: Nuclear Relaxation Processes01:23

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In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.
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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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NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of one, the...
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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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The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
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Gradient Echo Quantum Memory in Warm Atomic Vapor
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模态逆流神经量子状态用于无和的振动计算.

Lexin Ding1, Markus Reiher1

  • 1Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.

Journal of chemical theory and computation
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概括
此摘要是机器生成的。

我们介绍了一种新的模态逆流 (MBF) 神经量子状态 (NQS) 设计,以有效地解决复杂的玻色子量子问题. 这种方法可以实现对非和振动系统的高度准确的光谱预测.

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科学领域:

  • 量子力学就是量子力学.
  • 计算物理学的计算物理.
  • 量子化学是一种量子化学.

背景情况:

  • 神经量子状态 (NQS) 为多体量子问题提供了表达力.
  • 对电子结构来说,反流决定因素是有效的,但对玻色子来说,反流常量在计算上是不切实际的.
  • 现有的方法在玻色子系统中难以保护粒子.

研究的目的:

  • 为玻色子系统引入一种新的NQS设计,即模态回流 (MBF).
  • 解决以前玻色子NQS的计算成本和粒子保护问题.
  • 为了实现高精度的光谱计算无振动问题.

主要方法:

  • 开发了一个模态回流 (MBF) 神经量子状态 (NQS) 代替.
  • 实施了一个选择配置方案,用于准确评估可观测和梯度.
  • 在MBF网络中使用振动自一致场计算作为预训练步骤.

主要成果:

  • MBF NQS 设计克服了之前玻色子方法的局限性.
  • 通过光谱学计算,在所有非和系统中都获得了很高的准确性.
  • 证明了对人工和初始汉密尔顿人的有效性.

结论:

  • MBF NQS是解决玻色子量子问题的强大而高效的替代品.
  • 这种方法可以准确地预测零点能量和振动过渡.
  • MBF NQS为先进的光谱计算提供了一个可行的途径.