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相关概念视频

Van der Waals Equation01:10

Van der Waals Equation

3.9K
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.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

41.8K
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.
41.8K
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

1.0K
When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
1.0K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

946
Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
946
Atomic Orbitals02:44

Atomic Orbitals

33.1K
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.
33.1K
Van der Waals Interactions01:24

Van der Waals Interactions

63.3K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
63.3K

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相关实验视频

Updated: May 29, 2025

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
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准粒子自相一致的GW计算的联合近似对角化方法.

Ivan Duchemin1, Xavier Blase2

  • 1Univ. Grenoble Alpes, CEA, IRIG-MEM-L_Sim, 38054 Grenoble, France.

The Journal of chemical physics
|February 7, 2025
PubMed
概括

我们为准粒子自相一致的GW (qsGW) 计算提出了一种新方法,该方法使用了全部动态自能. 这种方法可以达到与标准qsGW对电离潜力的精度相当的精度.

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:

  • 准粒子自相一致的GW (qsGW) 是电子结构计算的关键方法.
  • 标准的qsGW近似可以限制准确性.
  • 准确预测电子性质对于材料设计至关重要.

研究的目的:

  • 为了开发一种替代的,更准确的qsGW计算路径.
  • 为了研究使用全动态自能量的影响.
  • 探索密度矩阵结构以提高准确性.

主要方法:

  • 一体GW Green的函数的联合近似对角化.
  • 使用输入准粒子能量.
  • 与 GW100 集中的标准 qsGW 和合集群方法进行比较.

主要成果:

  • 这种新方法在GW100集上的电离电位上达到60 meV的平均绝对误差准确度.
  • 它成功地整合了全部动态自我能量.
  • 在qsGW和scGW之间的中间方案显示了与合集群结果的更好的一致性.

结论:

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  • 拟议的替代路线为qsGW计算提供了一种可行且准确的方法.
  • 用完整的格林函数来构建密度矩阵可以获得更准确的结果.
  • 这项工作提高了电子结构预测的准确性.