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相关概念视频

Kepler's Third Law of Planetary Motion01:18

Kepler's Third Law of Planetary Motion

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In the early 17th century, German astronomer and mathematician Johannes Kepler postulated three laws for the motion of planets in the solar system. In 1909, he formulated his first two laws based on the observations of his forebears, Nikolaus Copernicus and Tycho Brahe. However, in 1918, he published his third law of planetary motion, which gives a precise mathematical relationship between a planet's average distance from the Sun and the amount of time it takes to revolve around the Sun. It...
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Kepler's First Law of Planetary Motion01:10

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In the early 17th century, German astronomer and mathematician Johannes Kepler postulated three laws for the motion of planets in the solar system. He formulated his first two laws based on the observations of his forebears, Nikolaus Copernicus and Tycho Brahe.
Polish astronomer Nikolaus Copernicus put forth a theory that stated a heliocentric model for the solar system. According to this heliocentric theory, all the planets, including Earth, orbit the Sun in circular orbits.
On the other hand,...
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Circular Orbits and Critical Velocity for Satellites01:16

Circular Orbits and Critical Velocity for Satellites

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The Moon orbits around the Earth. In turn, the Earth (and other planets) orbit the Sun. The space directly above our atmosphere is filled with artificial satellites in orbit. One can examine the circular orbit, the simplest kind of orbit, to understand the relationship between the speed and the period of planets and satellites with respect to their positions and the bodies that they orbit.
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Reduced Mass Coordinates: Isolated Two-body Problem01:12

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In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
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Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
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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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对于周期系统的局部轨道缩放校正.

Aaron Mahler1, Jacob Williams2, Neil Qiang Su2,3

  • 1Department of Physics, Duke University, Durham, North Carolina 27708, USA.

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概括

局部轨道缩放校正 (LOSC) 方法被扩展到周期系统,改善了密度函数理论对半导体带间隙的预测. 这种方法纠正了移位错误,提高了材料科学应用的准确性.

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科学领域:

  • 计算材料科学 计算材料科学
  • 量子化学是一种量子化学.
  • 固态物理 固态物理

背景情况:

  • 密度函数理论 (DFT) 的近似通常表现出移位错误,导致电子属性的预测不准确.
  • 这种错误会影响材料的关键性质,例如能量带间隙,电子结构和电荷分布.

研究的目的:

  • 将局部轨道缩放校正 (LOSC) 方法扩展到周期系统,以进行精确的电子结构计算.
  • 解决散装材料,特别是半导体和绝缘体的DFT中的移位错误.

主要方法:

  • 将 LOSC 方法扩展到使用双局部化 Wannier 函数的周期系统.
  • 修改了LOSC能量校正,以纳入选的库伦核,以考虑散装环境.

主要成果:

  • 选的LOSC方法在预测半导体和大间隙绝缘体的能量频段间隙方面得到了持续的改进.
  • 修改后的 LOSC 方法有效地纠正了定期 DFT 计算中的迁移错误.

结论:

  • 选的LOSC方法提供了一种强大的方法来提高周期系统的DFT的准确性.
  • 这一进步对于在凝聚物质物理学和材料设计中可靠预测电子性质至关重要.