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Hybridization of Atomic Orbitals II03:35

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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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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
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Updated: Jun 12, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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具有用于大型分子系统的混合功能GW.

Tucker Allen1, Minh Nguyen1, Daniel Neuhauser1

  • 1Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90095, USA.

The Journal of chemical physics
|September 19, 2024
PubMed
概括

一种新的方法允许准确的准粒子能量计算使用随机GW与混合密度函数理论的起点. 这种方法降低了计算成本,并避免了长时间的自我一致的代,以提高效率.

科学领域:

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

背景情况:

  • 随机方法越来越多地用于大规模的电子结构计算.
  • 时间依赖的哈特树 (TDHF) 和密度函数理论 (DFT) 是电子结构方法的常见起点.
  • 准粒子能量的准确计算对于理解材料特性至关重要.

研究的目的:

  • 开发一种低成本的方法,用于在TDHF类型传播中进行静态交换的随机抽样.
  • 为了使混合DFT可以作为随机GW计算的起点.
  • 提高准粒子能量预测的效率和准确性.

主要方法:

  • 在依赖时间的传播过程中静态交换的随机抽样.
  • 用通用科恩-沙姆 (GKS) 轨道和能量来构建绿色函数.
  • 采用一个最佳调的混合 DFT 功能作为起点.

主要成果:

  • 成功实现了静态交换的低成本随机方法.
  • 证明了混合 DFT 起点对随机GW 的有效性.
  • 展示了GKS轨道/能量可以改善绿色功能和库伦相互作用构建.
  • 在一次性随机GW计算中减少了起点依赖性.

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结论:

  • 提出的方法提供了一个有效和准确的途径,准粒子能量.
  • 最佳调整的混合 DFT 起点可以显著提高一次性随机GW.
  • 这种方法绕过了计算上昂贵的自我一致的GW代的需求.