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

Graphing the Wave Function01:13

Graphing the Wave Function

1.9K
Consider the wave equation for a sinusoidal wave moving in the positive x-direction. The wave equation is a function of both position and time. From the wave equation, two different graphs can be plotted.
1.9K
Linear Approximation in Frequency Domain01:26

Linear Approximation in Frequency Domain

110
Linear systems are characterized by two main properties: superposition and homogeneity. Superposition allows the response to multiple inputs to be the sum of the responses to each individual input. Homogeneity ensures that scaling an input by a scalar results in the response being scaled by the same scalar.
In contrast, nonlinear systems do not inherently possess these properties. However, for small deviations around an operating point, a nonlinear system can often be approximated as linear....
110
Electromagnetic Wave Equation01:24

Electromagnetic Wave Equation

1.2K
Maxwell's equations for electromagnetic fields are related to source charges, either static or moving. These fields act on a test charge, whose trajectory can thus be determined using suitable boundary conditions. The objective of electromagnetism is thus theoretically complete.
However, although electric and magnetic fields were first introduced as mathematical constructs to simplify the description of mutual forces between charges, a natural question emerges from Maxwell's equations:...
1.2K
Fermi Level Dynamics01:12

Fermi Level Dynamics

280
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
280
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.7K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.7K
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

1.6K
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
1.6K

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

A State-Averaged Formulation for Variational Multiconfigurational Pair-Density Functional Theory.

Journal of chemical theory and computation·2026
Same author

Magnetic Coupling in Non-Kekulé Diradical Hydrocarbons via Multiconfigurational Pair-Density Functional Theory.

Journal of chemical theory and computation·2025
Same author

Universal Framework for Multiconfigurational DFT.

Journal of chemical theory and computation·2025
Same author

Perspective: multi-configurational methods in bio-inorganic chemistry.

Physical chemistry chemical physics : PCCP·2024
Same author

Variational Pair-Density Functional Theory: Dealing with Strong Correlation at the Protein Scale.

Journal of chemical theory and computation·2024
Same author

Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think.

The journal of physical chemistry. A·2023

相关实验视频

Updated: Jul 18, 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

8.2K

复杂的线性响应函数用于高性能计算环境中的多配置自相一致的场波函数.

Mikael Scott1, Mickael G Delcey1,2

  • 1Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.

Journal of chemical theory and computation
|August 19, 2023
PubMed
概括
此摘要是机器生成的。

我们开发了有效的方法来计算复杂的线性响应函数,使用量子化学中的复杂极化传播器 (CPP) 方法. 这些进步加快了计算速度,并减少了大系统的内存使用,例如近100个原子的分子.

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
ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
07:11

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis

Published on: August 19, 2021

2.5K

相关实验视频

Last Updated: Jul 18, 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

8.2K
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
ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
07:11

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis

Published on: August 19, 2021

2.5K

科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 频谱学是一种光谱学.

背景情况:

  • 对复杂的线性响应函数的高效评估对于多配置自相一致场 (MCSCF) 波函数至关重要.
  • 现有的方法面临着对大规模计算的内存足迹和计算时间的挑战.

研究的目的:

  • 介绍关于高效评估复杂线性响应函数的新进展.
  • 解决大规模复杂极化传播器 (MC-CPP) 计算中的瓶问题.
  • 引入一种用于分解MC-CPP光谱的新方法.

主要方法:

  • 在Tamm-Dancoff近似 (TDA) 和随机相近似 (RPA) 中,使用复杂极化传播器 (CPP) 方法直接评估线性响应特性.
  • 使用实代数与对称和反对称试验向量.
  • 使用奇数值分解 (SVD) 来限制试验矢量子空间大小.
  • 开发一个有效的并行实现和动态添加线性响应方程.
  • 介绍了一种用于近似光谱分解成轨道激发的新方法.

主要成果:

  • 成功实施了高效的MC-CPP计算,解决了内存和计算时间.
  • 用数值示例展示了性能,包括大型分子的X射线光谱.
  • 研究了核心轨道包含在活跃空间中对金属复合物的X射线光谱学的影响.

结论:

  • 开发的方法显著提高了复杂的线性响应计算的效率.
  • 该方法适用于大型分子系统和各种光谱应用.
  • 光谱分解方法为电子转换提供了直观的见解.