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

Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.8K
Overview of Molecular Orbital Theory
32.8K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.7K
Molecular Orbital Energy Diagrams
19.7K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

33.7K
sp3d and sp3d 2 Hybridization
33.7K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

48.9K
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...
48.9K
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

1.4K
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...
1.4K
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

1.7K
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
1.7K

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

Tribute to Trygve Helgaker.

The journal of physical chemistry. A·2025
Same author

Rothe Time Propagation for Coupled Electronic and Rovibrational Quantum Dynamics.

The journal of physical chemistry. A·2025
Same author

Time-dependent Bivariational Principle: Theoretical Foundation for Real-Time Propagation Methods of Coupled-Cluster Type.

The journal of physical chemistry. A·2025
Same author

Configuration Weights in Coupled-Cluster Theory.

The journal of physical chemistry. A·2025
Same author

Real-Time Coupled Cluster Theory with Approximate Triples.

The journal of physical chemistry. A·2025
Same author

Multidimensional quantum dynamics with explicitly correlated Gaussian wave packets using Rothe's method.

The Journal of chemical physics·2025
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: Sep 10, 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

8.3K

使用罗得方法的多体系统的时间依赖高斯基数组:平均场研究

Simon Elias Schrader1, Håkon Emil Kristiansen1, Thomas Bondo Pedersen1

  • 1Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.

Journal of chemical theory and computation
|August 21, 2025
PubMed
概括
此摘要是机器生成的。

模拟强场过程,如高波生成, 是一个挑战. 用高斯基数组的罗特方法为时间依赖的哈特里-福克 (TDHF) 和密度函数理论 (TDDFT) 计算提供了有效的解决方案.

更多相关视频

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

8.6K
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

5.7K

相关实验视频

Last Updated: Sep 10, 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

8.3K
An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

8.6K
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

5.7K

科学领域:

  • 计算物理
  • 量子化学
  • 强场物理

背景情况:

  • 在多体系统中建模时间依赖的强场过程,如高波生成,在计算上要求很高.
  • 在这些模拟中, 准确地表示电子连续性是一个关键的挑战.

研究的目的:

  • 开发一种高效准确的时间依赖强场过程建模方法.
  • 将时间依赖的哈特里-福克 (TDHF) 和时间依赖密度函数理论 (TDDFT) 方程作为一个优化问题.

主要方法:

  • 对轨道运动的TDHF和TDDFT方程的应用.
  • 使用解,复杂值的高斯基数组进行高效的传播,不需要网格.
  • 研究使用一些灵活的高斯定数来描述无约束的动态.

主要成果:

  • 证明了基于轨道的TDHF和TDDFT方法的高斯基数组的有效传播.
  • 证明使用最小的灵活高斯函数可以实现无约束动态的质量正确结果.
  • 在1D系统中使用30-100高斯强度达成数量一致.

结论:

  • 罗特的方法与高斯基数组相结合,为强场过程建模提供了基于网格的有效替代方法.
  • 这种方法简化了电子连续性的表示,使得高生成的精确模拟成为可能.
  • 在激光场下研究复杂的多体系统.