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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

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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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Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization
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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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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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一开始的量子化学与神经网络波函数.

Jan Hermann1,2, James Spencer3, Kenny Choo4,5

  • 1Microsoft Research AI4Science, Berlin, Germany.

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概括

机器学习,特别是神经网络,通过直接解决电子施罗丁格方程,正在彻底改变量子化学. 这种方法为分子系统提供了准确的解决方案,补充了传统的量子化学方法.

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科学领域:

  • 计算化学是一种计算化学.
  • 量子力学就是量子力学.
  • 机器学习在科学中的应用.

背景情况:

  • 深度学习在模式识别和数据处理方面表现出色,推动科学发现.
  • 机器学习在分子科学中被用来从量子化学计算中学习潜在能量表面.
  • 传统的量子化学方法可能是计算密集型的.

研究的目的:

  • 审查一种互补的机器学习方法,用于直接解决量子化学问题.
  • 专注于使用神经网络波函数的量子蒙特卡洛方法.
  • 探索这些方法在解决电子施罗丁格方程中的应用.

主要方法:

  • 使用神经网络在量子蒙特卡洛框架内进行分析.
  • 在第一个和第二个量子化中解决电子施罗丁格方程.
  • 在地面和激发状态的多个核配置上概括解决方案.

主要成果:

  • 神经网络量子蒙特卡洛方法可以为电子施罗丁格方程提供非常准确的解决方案.
  • 这些方法开始与先进的传统量子化学技术竞争.
  • 这种方法对高达几十个电子的系统有希望.

结论:

  • 机器学习为解决基本量子化学问题提供了一个强大的新范式.
  • 神经网络量子蒙特卡洛方法代表了一个新兴和有前途的研究领域.
  • 这种方法有可能加速分子模拟和科学发现.