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

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

42.1K
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.
42.1K
Energy Associated With a Charge Distribution01:21

Energy Associated With a Charge Distribution

1.5K
The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.
1.5K
Van der Waals Equation01:10

Van der Waals Equation

4.0K
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...
4.0K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

41.7K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
41.7K
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

34.5K
Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
34.5K
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

23.8K
In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
23.8K

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

Machine-learned quantum molecular dynamics calculations of warm dense equation of state and ionic transport coefficients of deuterated water.

Physical review. E·2026
Same author

Spectral finite-element formulation of the optimized effective potential method for atomic structure in the random phase approximation.

The Journal of chemical physics·2026
Same author

Real-space Hubbard-corrected density functional theory.

The Journal of chemical physics·2025
Same author

<i>Ab initio</i>study of flexoelectricity in MXene monolayers.

Nanotechnology·2025
Same author

GPU acceleration of hybrid functional calculations in the SPARC electronic structure code.

The Journal of chemical physics·2025
Same author

Efficient real space formalism for hybrid density functionals.

The Journal of chemical physics·2024
Same journal

Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search.

Journal of chemical theory and computation·2026
Same journal

Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems".

Journal of chemical theory and computation·2026
Same journal

Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy.

Journal of chemical theory and computation·2026
Same journal

Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction.

Journal of chemical theory and computation·2026
Same journal

After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective.

Journal of chemical theory and computation·2026
Same journal

Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds.

Journal of chemical theory and computation·2026
查看所有相关文章

相关实验视频

Updated: Jun 13, 2025

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

8.1K

随机相近似关系能量使用真实空间密度 功能性扰动理论

Boqin Zhang1, Shikhar Shah2, John E Pask3

  • 1College of Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.

Journal of chemical theory and computation
|June 12, 2025
PubMed
概括
此摘要是机器生成的。

本研究引入了一种新的真实空间方法,用于计算密度函数理论中的随机相近似 (RPA) 相对应能量. 高效的计算框架适用于大型系统,大大减少了计算时间.

更多相关视频

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
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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

5.6K

相关实验视频

Last Updated: Jun 13, 2025

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

8.1K
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
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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

5.6K

科学领域:

  • 计算物理 计算物理
  • 量子化学 是一个量子化学.
  • 材料科学 材料科学 材料科学

背景情况:

  • 科恩-沙姆密度函数理论 (KS-DFT) 是电子结构计算的基石.
  • 计算随机相近似 (RPA) 相对应能量在计算上很苛刻,特别是在大型系统中.
  • 现有的方法往往在可扩展性和效率方面扎.

研究的目的:

  • 开发一种新的真实空间方法来计算RPA相关性能量.
  • 为了提高计算效率,利用密度响应运算符的低级属性.
  • 为电子结构计算创建一个可扩展和准确的计算框架.

主要方法:

  • 一种基于密度函数扰动理论的立方尺度形式主义.
  • 通过斯特恩海默线性系统绕过响应函数矩阵的直接计算.
  • 使用子空间代,光谱方程,克罗尼克产物方法,并结合直角结合梯度溶解器.
  • 一个大规模的并行实现高性能计算.

主要成果:

  • 在关键计算参数方面证明了趋同.
  • 通过与已建立的平面波方法进行比较,验证了准确性.
  • 在成千上万的处理器上实现了出色的强度扩展.
  • 在4608个处理器上,将128电子系统的计算时间缩短到大约150秒.

结论:

  • 开发的真实空间方法为RPA相关性能量计算提供了高效和准确的方法.
  • 平行实施证明了大型电子系统的可扩展性.
  • 该框架为KS-DFT中的先进材料和分子模拟提供了一个有前途的工具.