Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

1.8K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
1.8K
Van der Waals Equation01:10

Van der Waals Equation

4.1K
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...
4.1K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

32.3K
sp3d and sp3d 2 Hybridization
32.3K
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

1.2K
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...
1.2K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

47.1K
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...
47.1K
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

1.5K
Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
1.5K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules.

Journal of chemical theory and computation·2026
Same author

Analytic Nonadiabatic Derivative Couplings Using Noncollinear Spin-Flip TDDFT.

Journal of chemical theory and computation·2026
Same author

Designing quantum chemistry algorithms with just-in-time compilation.

The Journal of chemical physics·2026
Same author

Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration.

Journal of chemical theory and computation·2026
Same author

The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques.

The Journal of chemical physics·2024
Same author

Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree-Fock theory.

The Journal of chemical physics·2023

相关实验视频

Updated: Jul 9, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.4K

有效的Hartree-Fock交换算法与库伦范围分离和长距离密度拟合.

Qiming Sun1

  • 1Quantum Engine LLC, Lacey, Washington 98516, USA.

The Journal of chemical physics
|December 8, 2023
PubMed
概括
此摘要是机器生成的。

这项研究通过分离库伦电位计算,为大分子引入了一种新的计算方法. 这种范围分离方法显著提高了Hartree-Fock计算的性能和准确性.

更多相关视频

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.8K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K

相关实验视频

Last Updated: Jul 9, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.4K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.8K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K

科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 理论化学 理论化学

背景情况:

  • 在量子化学中,电子排斥积分是计算密集的.
  • 对于大型分子系统来说,传统方法面临着缩放挑战 (N4).
  • 准确计算库伦电位对于电子结构方法至关重要.

研究的目的:

  • 开发一种更有效,更准确的方法来计算电子排斥积分.
  • 为了降低大分子的哈特里-福克计算的计算成本.
  • 为了提高密度适配方法对库伦电位的准确性.

主要方法:

  • 将库伦潜能分为短程和远程组件.
  • 由于高斯式轨道局部,利用分析算法进行短距离相互作用.
  • 通过使用密度拟合法与小辅助基础近似远程库伦积分.

主要成果:

  • 与传统方案相比,区分密度配套方法显著降低了计算工作量.
  • 在Hartree-Fock计算中,大分子的整体性能达到2倍以上.
  • 证明了比传统的密度合适方法更高的精度,将能量误差降低到<0.1μEh/原子.

结论:

  • 范围分离与远程密度配合相结合,为大型分子系统提供了计算效率高和准确的方法.
  • 这种方法克服了传统的积分评估和密度拟合技术的局限性.
  • 允许高精度的Hartree-Fock能量计算,并降低计算成本.