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

Gauss's Law01:07

Gauss's Law

7.1K
If a closed surface does not have any charge inside where an electric field line can terminate, then the electric field line entering the surface at one point must necessarily exit at some other point of the surface. Therefore, if a closed surface does not have any charges inside the enclosed volume, then the electric flux through the surface is zero. What happens to the electric flux if there are some charges inside the enclosed volume? Gauss's law gives a quantitative answer to this question.
7.1K
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

1.4K
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
1.4K
Phase Transitions: Melting and Freezing02:39

Phase Transitions: Melting and Freezing

12.3K
Heating a crystalline solid increases the average energy of its atoms, molecules, or ions, and the solid gets hotter. At some point, the added energy becomes large enough to partially overcome the forces holding the molecules or ions of the solid in their fixed positions, and the solid begins the process of transitioning to the liquid state or melting. At this point, the temperature of the solid stops rising, despite the continual input of heat, and it remains constant until all of the solid is...
12.3K
Thermodynamic Potentials01:26

Thermodynamic Potentials

783
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...
783
The de Broglie Wavelength02:32

The de Broglie Wavelength

25.4K
In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
25.4K
Fermi Level Dynamics01:12

Fermi Level Dynamics

226
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...
226

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

Open-shell frozen natural orbital approach for quantum eigensolvers.

The Journal of chemical physics·2026
Same author

Multistate Iterative Qubit Coupled Cluster (MS-iQCC): A Quantum-Inspired, State-Averaged Approach to Ground- And Excited-State Energies.

Journal of chemical theory and computation·2026
Same author

Optimization of the Qubit Coupled Cluster Ansatz on Classical Computers.

Journal of chemical theory and computation·2025
Same author

Efficient Construction of Involutory Linear Combinations of Anticommuting Pauli Generators for Large-Scale Iterative Qubit Coupled Cluster Calculations.

Journal of chemical theory and computation·2023
Same author

On the Importance of Well-Defined Thermal Correlation Functions in Simulating Vibronic Spectra.

The journal of physical chemistry. A·2022
Same author

Estimating Phosphorescent Emission Energies in Ir<sup>III</sup> Complexes Using Large-Scale Quantum Computing Simulations.

Angewandte Chemie (International ed. in English)·2022

相关实验视频

Updated: Jun 10, 2025

Cooling an Optically Trapped Ultracold Fermi Gas by Periodical Driving
11:21

Cooling an Optically Trapped Ultracold Fermi Gas by Periodical Driving

Published on: March 30, 2017

7.4K

解的高斯波束动力学与Δ-机器学习潜力

Rami Gherib1, Ilya G Ryabinkin1, Scott N Genin1

  • 1OTI Lumionics Inc., 3415 American Drive Unit 1, Mississauga, Ontario L4V 1T4, Canada.

The journal of physical chemistry. A
|October 11, 2024
PubMed
概括

这项研究引入了一种机器学习方法,以准确模拟分子光谱. 这种方法有效地模拟了分子振动,使复杂分子的精确预测成为可能.

科学领域:

  • 计算化学计算化学
  • 量子力学就是量子力学.
  • 频谱学是一种光谱学.

背景情况:

  • 精确模拟分子光谱对于理解化学过程至关重要.
  • 由于计算成本,传统方法与大型的软盘分子作斗争.
  • 机器学习为加速这些模拟提供了一个有希望的途径.

研究的目的:

  • 开发一种计算效率高的方法来模拟振动光谱.
  • 应用 Δ-机器学习方法来建模分子潜力中的无调校正.
  • 为了实现大型和灵活分子的可靠模拟.

主要方法:

  • 可变宽度 (解) 高斯波束 (GWP) 在机器学习潜力上的变化动态.
  • 使用内核回归 (Δ-机器学习) 对全球波近似 (GHA) 进行无声调整.
  • 使用时间依赖的变量原理计算单个解的GWP的传播,以计算自相关函数.

主要成果:

  • 开发的方法精确模拟振动光谱,正如与氨的光电子光谱有很好的一致性所示.
  • 与安装总电子能量的相比,安装无声校正需要较小的训练数据集.
  • 这种方法减少了潜在能量表面扫描所需的核空间的维度.

更多相关视频

High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
08:48

High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water

Published on: April 28, 2022

1.7K
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

8.5K

相关实验视频

Last Updated: Jun 10, 2025

Cooling an Optically Trapped Ultracold Fermi Gas by Periodical Driving
11:21

Cooling an Optically Trapped Ultracold Fermi Gas by Periodical Driving

Published on: March 30, 2017

7.4K
High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
08:48

High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water

Published on: April 28, 2022

1.7K
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

8.5K

结论:

  • Δ机器学习方法为模拟振动频谱提供了强大而高效的工具.
  • 这种方法显著降低了计算要求,使其适用于大型的软盘分子.
  • 该方法为复杂分子谱的可靠理论预测铺平了道路.