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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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Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...
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Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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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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在古典密度函数理论中,基于物理的贝叶斯对外部潜力的推理.

Antonio Malpica-Morales1, Peter Yatsyshin1,2, Miguel A Durán-Olivencia1,3

  • 1Department of Chemical Engineering, Imperial College, London SW7 2AZ, United Kingdom.

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概括

本研究介绍了一种机器学习框架,用于推断统计力学中的外部潜力. 贝叶斯方法准确地重建潜力和密度配置文件,为吸附和湿等应用量化不确定性.

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科学领域:

  • 统计力学 统计力学
  • 机器学习 机器学习
  • 计算物理 计算物理

背景情况:

  • 机器学习 (ML) 正在迅速发展,吸引了统计力学和经典密度函数理论 (DFT) 的兴趣.
  • 经典的DFT使用外部潜力来影响多粒子系统并确定平衡密度配置文件.
  • 在DFT中自动发现自由能函数是ML解决的一个关键挑战.

研究的目的:

  • 开发一个统计学学习框架来推断作用于古典多粒子系统的外部潜力.
  • 将贝叶斯推理与经典的DFT结合起来,用于重建外部潜力并量化它们的不确定性.
  • 验证框架在预测系统密度配置文件方面的准确性.

主要方法:

  • 贝叶斯推理方法与经典的DFT相结合.
  • 蒙特卡洛 (MC) 模拟通过将外部潜力应用于1D经典粒子组合来生成训练数据.
  • 该框架从通过MC模拟获得的粒子坐标推断出外部潜力.

主要成果:

  • 拟议的框架准确地推断出外部潜力和平衡密度概况.
  • 实现了推断的外部潜力的不确定性量化.
  • 性能与使用真实外部潜力计算的确切密度配置文件进行基准测试.

结论:

  • 贝叶斯统计学习框架有效地重建了古典DFT中的外部潜力和密度配置文件.
  • 该方法提供了关键的不确定性量化,取决于模拟数据的数量.
  • 这项工作是各种应用的原型,包括吸附,湿和毛细血管现象.