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相关概念视频

π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Diamagnetic Shielding of Nuclei: Local Diamagnetic Current01:14

Diamagnetic Shielding of Nuclei: Local Diamagnetic Current

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An applied magnetic field causes the electrons present in the molecule to circulate, setting up a local diamagnetic current within the molecule. The local diamagnetic current arising from circulating sigma-bonding electrons induces a magnetic field, Blocal that opposes the applied magnetic field, B0. The effective magnetic field experienced by these nuclei is given by the difference between the applied and local magnetic fields in a phenomenon called local diamagnetic shielding. Essentially,...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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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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Ferromagnetism01:31

Ferromagnetism

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Materials like iron, nickel, and cobalt consist of magnetic domains, within which the magnetic dipoles are arranged parallel to each other. The magnetic dipoles are rigidly aligned in the same direction within a domain by quantum mechanical coupling among the atoms. This coupling is so strong that even thermal agitation at room temperature cannot break it. The result is that each domain has a net dipole moment. However, some materials have weaker coupling, and are ferromagnetic at lower...
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Diamagnetism01:26

Diamagnetism

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Materials consisting of paired electrons have zero net magnetic moments. However, when these materials are placed under an external magnetic field, the moments opposite to the field are induced. Such materials are called diamagnets. Diamagnetism is the response of the diamagnets when placed in an external magnetic field.
Diamagnetism was discovered by Anton Brugmans in 1778 when he observed that bismuth gets repelled by magnetic fields, thus theorizing that diamagnets get repelled by magnets....
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深度学习电子结构计算磁性超结构的电子结构.

He Li1,2,3, Zechen Tang1, Xiaoxun Gong1,4

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

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概括

研究人员开发了一个深度等价神经网络,以加快量子材料模拟. 这个新的框架有效地计算磁性材料的电子结构,克服了以前的计算瓶.

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科学领域:

  • 计算材料科学 计算材料科学
  • 量子力学就是量子力学.
  • 人工智能的人工智能是人工智能.

背景情况:

  • 对磁性超结构的初步研究对于理解新出现的量子材料至关重要.
  • 由于成本高昂,当前的计算方法面临着重大瓶.

研究的目的:

  • 开发一个高效的计算框架来模拟磁性材料.
  • 为了克服磁性超结构的初始研究中的计算成本限制.

主要方法:

  • 开发了一个深度等价神经网络框架.
  • 纳入了诸如近视和对称 (欧几里德和时间逆转) 等物理原理.
  • 将框架应用于旋螺旋,纳米管和莫雷磁体.

主要成果:

  • 成功地代表了密度函数理论哈密尔顿对磁性材料.
  • 实现了高效的电子结构计算.
  • 使研究复杂的磁现象,如磁性 skyrmions,可行.

结论:

  • 开发的神经网络框架显著降低了磁性材料模拟的计算成本.
  • 这种方法加速了新出现的量子材料和复杂的磁系统的研究.