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

Thermodynamic Potentials01:26

Thermodynamic Potentials

772
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
772
Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

358
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
358
Propagation of Action Potentials01:23

Propagation of Action Potentials

5.1K
The propagation of an action potential refers to the process by which a nerve impulse, or "action potential," travels along a neuron.
Neurons (nerve cells) have a resting membrane potential, with a slightly negative charge inside compared to outside. This is maintained by ion channels, such as sodium (Na+) and potassium (K+) channels, which control the flow of ions. When a stimulus, like a touch or a signal from another neuron, triggers the neuron, sodium channels open, allowing sodium ions to...
5.1K
Calculations of Electric Potential II01:27

Calculations of Electric Potential II

1.6K
An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...
1.6K
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...
3.9K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

31.6K
Overview of Molecular Orbital Theory
31.6K

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

Surface properties of Ga-Cu based liquid-metal alloys: impact of Cu dilution, topography, and alloy liquefaction.

RSC applied interfaces·2026
Same author

Analyzing the response of exchange-correlation potentials of chain-like molecules to electric fields by Kohn-Sham inversion and evaluation of the response within the random phase approximation.

The Journal of chemical physics·2025
Same author

Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of σ-functionals within the program package CP2K.

The Journal of chemical physics·2025
Same author

utils4VASP: Setup and Evaluation of Electronic Structure and Machine-Learned Interatomic Potential Simulations with VASP.

Journal of chemical theory and computation·2025
Same author

Site Preferences of Copper and Cobalt Monobenzo Porphyrins in a Trans-Dibenzo Adsorption Structure on Cu(111).

Chemphyschem : a European journal of chemical physics and physical chemistry·2025
Same author

Self-Assembled Monolayers from Triethoxysilanes: Influence of Water Content and Chemical Structure on Formation Kinetics and Morphology.

Langmuir : the ACS journal of surfaces and colloids·2025

相关实验视频

Updated: May 29, 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

从自相一致的随机相近似方法获得准确的相关性潜力.

Egor Trushin1,2, Steffen Fauser1, Andreas Mölkner1

  • 1Universität Erlangen-Nürnberg, Lehrstuhl für Theoretische Chemie, Egerlandstraße 3, D-91058 Erlangen, Germany.

Physical review letters
|February 6, 2025
PubMed
概括
此摘要是机器生成的。

对于Kohn-Sham密度函数理论 (DFT) 的准确相关潜力,可以使用随机相近似法 (RPA) 来得出. 这些潜能与精确交换相结合,为改善物理和化学中的电子结构计算提供了途径.

更多相关视频

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.5K
A Photonic System for Generating Unconditional Polarization-Entangled Photons Based on Multiple Quantum Interference
00:07

A Photonic System for Generating Unconditional Polarization-Entangled Photons Based on Multiple Quantum Interference

Published on: September 5, 2019

8.4K

相关实验视频

Last Updated: May 29, 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
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.5K
A Photonic System for Generating Unconditional Polarization-Entangled Photons Based on Multiple Quantum Interference
00:07

A Photonic System for Generating Unconditional Polarization-Entangled Photons Based on Multiple Quantum Interference

Published on: September 5, 2019

8.4K

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:

  • 使用Kohn-Sham (KS) 形式主义的密度函数理论 (DFT) 是电子结构计算的基石.
  • 开发准确的交换相关函数是DFT中长期存在的挑战.
  • 现有的近似密度函数通常产生质量差的相关潜力,阻碍了DFT的开发.

研究的目的:

  • 调查在DFT.内生成高度精确的相关性潜力.
  • 通过提供准确的潜力,为Kohn-Sham DFT的进一步发展奠定基础.

主要方法:

  • 利用随机相近似 (RPA) 获得准确的相关性潜力.
  • 通过优化有效潜力方法,将RPA相关性潜力与精确交换潜力结合起来.
  • 采用数值稳定的方法进行自我一致的RPA计算.
  • 使用KS反转方法与合的集群电子密度来导出参考相关性潜力.

主要成果:

  • 证明使用RPA可以获得非常准确的相关性潜力.
  • 产生了准确的交换-关联潜力,产生了Kohn-Sham最高占成的分子轨道固有值,接近负电离潜力.
  • 来自RPA的最高占成分子轨道固有值显示了与GW近似的电离潜力的竞争性准确性.

结论:

  • 在随机相位近似中可以实现准确的相关性潜力.
  • 开发的方法为推进Kohn-Sham DFT精度提供了基础.
  • 这种方法为计算电子结构和电离潜力提供了一个有希望的替代方案.