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相关概念视频

The Uncertainty Principle04:08

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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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Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
 Band Formation:
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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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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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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
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Updated: Jun 17, 2025

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
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在使用原子间电位的原子学模拟中量化不确定性.

I R Best1, T J Sullivan1,2, J R Kermode1

  • 1Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom.

The Journal of chemical physics
|August 14, 2024
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概括
此摘要是机器生成的。

量化模拟错误是至关重要的. 这项研究使用与原子集群扩张潜力的合规预测,为特性提供校准的误差条,提高模拟可靠性.

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科学领域:

  • 计算材料科学科学 计算材料科学
  • 原子学模拟 原子学模拟
  • 预测建模预测建模

背景情况:

  • 原子模拟使用原子间潜力比第一原则方法更大的规模.
  • 与真正的潜在能量表面相比,参数化潜能引入了不准确性.
  • 量化模拟不确定性对于结果信心和改进指标至关重要.

研究的目的:

  • 开发一种方法来量化原子模拟中的不确定性.
  • 为关键材料属性提供校准的误差条.
  • 评估不同潜力和培训集对不确定性边界的影响.

主要方法:

  • 形成原子集群扩张潜力的集合.
  • 应用与ab initio训练数据的合规预测.
  • 计算的散体模量,弹性常数,空隙形成能量和迁移障碍.

主要成果:

  • 有意义的,校准的错误条已经成功地生成了的特性.
  • 该研究评估了各种潜力和培训数据集对不确定性量化影响.
  • 证明了在原子模拟中对错误估计的强有力的方法.

结论:

  • 符合性预测为原子模拟中的错误量化提供了一种可靠的方法.
  • 开发的方法提高了对模拟结果的信心,并指导了潜在的改进.
  • 这项工作为材料模拟中的不确定性评估提供了一个框架.