相关实验视频

Updated: Jul 8, 2025

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

通过PZ-SIC框架使用自我相互作用校正的SCAN密度和轨道来改进XYG3类型的双混合近似: xDH@SCAN (SIC) 方法

Sheng Bi^1,2, Shirong Wang¹, Igor Ying Zhang^1,3,4

¹Department of Chemistry, Fudan University, Shanghai 200433, People's Republic of China.

The Journal of chemical physics

|December 15, 2023

概括

双混合 (xDH) 方法通过使用更正的SCAN密度来提高化学相互作用的准确性. 这种方法提高了对具有挑战性的系统 (如NaCl解离) 的计算.

科学领域:

量子化学是一种量子化学.
计算物理学的计算物理.
材料科学是一种材料科学.

背景情况:

XYG3型双混合动力 (xDH) 近似值因其准确性而受到认可.
之前的研究显示了xDH方法在计算分子解离时的局限性,例如NaCl.
这些局限性源于低密度函数近似 (DFAs) 中的密度错误.

研究的目的:

调查密度错误对 xDH 方法性能的影响.
对具有挑战性的系统评估不同密度方法的准确性.
开发一种改进的 xDH 方法,以解决密度相关的限制.

主要方法:

在各种数据集中对密度对xDH方法的影响进行系统研究.
自相互作用校正的SCAN (SIC-SCAN) 密度与自一致的SCAN和Hartree-Fock密度的比较.
在异构聚合物解离 (NaCl,LiF) 上进行电荷分析,以评估密度的准确性.
开发一种新的五参数xDH方法 (xDH@SCAN(SIC)).

主要成果:

xDH方法对密度错误的敏感性低于半局部和混合DFAs.
SIC-SCAN密度方法显示出比自相一致的SCAN和Hartree-Fock密度更高的精度.
拟议的 xDH@SCAN (SIC) 方法在具有挑战性的系统中显示出平衡且准确的性能.

结论:

密度的准确性显著影响量子化学方法的性能.
自相互作用校正的SCAN密度为改进电子结构计算提供了一个有前途的途径.
新的 xDH@SCAN (SIC) 方法为研究复杂的化学和物理相互作用提供了可靠的工具.

更多相关视频

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

In situ Grazing Incidence Small Angle X-ray Scattering on Roll-To-Roll Coating of Organic Solar Cells with Laboratory X-ray Instrumentation

In situ Grazing Incidence Small Angle X-ray Scattering on Roll-To-Roll Coating of Organic Solar Cells with Laboratory X-ray Instrumentation

Published on: March 2, 2021

相关概念视频

Valence Bond Theory and Hybridized Orbitals

Valence Bond Theory and Hybridized Orbitals

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...

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

Hybridization of Atomic Orbitals I

Hybridization of Atomic Orbitals I

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...