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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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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud. 
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The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
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In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
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在投影机增强波方法中,以局部原子轨道基础设置的埃伦费斯特动态.

Vladimír Zobač1, Mikael Kuisma2, Ask Hjorth Larsen2

  • 1University of Vienna, Faculty of Physics, Boltzmanngasse 5, 1090 Vienna, Austria.

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使用原子轨道线性组合 (LCAO) 基础集的密度函数理论使得高效的埃伦费斯特分子动力学 (ED) 模拟成为可能. 这种方法以降低计算成本提供了令人满意的准确性,用于研究大型原子系统和离子辐射过程.

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科学领域:

  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学
  • 量子力学就是量子力学.

背景情况:

  • 密度函数理论 (DFT) 对于研究原子系统至关重要.
  • 大型系统中的时间依赖动态在计算上要求很高.
  • 现有的埃伦费斯特动力学方法在计算效率方面存在局限性.

研究的目的:

  • 实施和评估使用原子轨道线性组合 (LCAO) 基础集的埃伦费斯特分子动力学 (ED) 方法.
  • 将基于LCAO的ED方法与现实空间网格表示进行比较.
  • 评估LCAO-ED对大型原子系统和特定过程 (如离子辐射) 的适用性.

主要方法:

  • 对基于LCAO的Ehrenfest动态进行Tomfohr-Sankey近似方法的实施.
  • 使用投影机增强波 (PAW) 代码GPAW.
  • 适用于小型分子和大型周期系统.

主要成果:

  • 对于适度的原子速度,LCAO-ED方法表现出令人满意的准确性.
  • 与实时空间网格方法相比,实现了显著降低的计算成本.
  • 阐明了LCAO-ED方法的限制,优点和缺点.

结论:

  • 基于LCAO的Ehrenfest动力学为大型原子系统提供了高效和准确的方法.
  • 实施的方法特别适合模拟需要大型真空电池的离子辐射过程.
  • 这一进步降低了复杂的依赖时间的动态模拟的计算障碍.