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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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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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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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On many occasions, physicists, other scientists, and engineers need to make estimates of a particular quantity. These are sometimes referred to as guesstimates, order-of-magnitude approximations, back-of-the-envelope calculations, or Fermi calculations. The physicist Enrico Fermi was famous for his ability to estimate various kinds of data with surprising precision. Estimating does not mean guessing a number or a formula at random. Instead, estimation means using prior experience and sound...
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In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
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The quadrupole mass analyzer consists of four cylindrical metal rods arranged in a diamond carrying a DC voltage and a radio-frequency AC voltage. The motion of ions through the quadrupole depends on the field strength, causing only ions of a certain m/z to resonate successfully and strike the detector at a given field strength. Though the transmission rate for these analyzers is high, the exact elemental composition of the sample is not determined because of low resolution; however, they are...
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通过随机压缩超越对角近似的有效准粒子确定.

Annabelle Canestraight1, Xiaohe Lei2, Khaled Z Ibrahim3

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概括

这项研究引入了一种新的随机方法,以有效计算大型量子系统中的激发状态. 该方法显著降低了计算成本,使复杂材料和分子的准确研究成为可能.

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科学领域:

  • 量子化学 是一个量子化学.
  • 计算物理 计算物理
  • 材料科学 材料科学 材料科学

背景情况:

  • 格林函数形式主义中的兴奋状态计算通常依赖于对角近似,限制了大型系统的准确性.
  • 多体扰动理论中的随机方法提供了潜力,但面临着系统大小的挑战.

研究的目的:

  • 在大型量子系统中扩展随机方法,用于准确的激发状态计算.
  • 为了克服对角近似对系统的局限性,专注于状态的子集.
  • 开发一种适用于材料科学和化学相关的复杂系统的方法.

主要方法:

  • 通过将系统分为核心子空间和环境,开发了一种随机抽样技术.
  • 在延伸的黄金表面上应用了计算洞注入CO2能量的方法.
  • 研究了用随机抽样可以实现的问题大小的压缩.

主要成果:

  • 在使用随机抽样的扩展系统中,证明了显著的计算大小减少 (高达95%).
  • 成功计算了近3000个电子的系统的孔注入能量.
  • 验证了新型随机方法的效率和适用性.

结论:

  • 拟议的随机方法有效地减少了大型系统中激发状态计算的计算负担.
  • 这项工作为自我一致的随机方法和复杂的大规模系统中的戴森轨道确定铺平了道路.
  • 这些发现对材料和分子系统中电子性质的准确建模有意义.