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 Small x Assumption02:20

The Small x Assumption

49.4K
If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration.  This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...
49.4K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

44.7K
VSEPR Theory for Determination of Electron Pair Geometries
44.7K
Van der Waals Equation01:10

Van der Waals Equation

6.2K
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...
6.2K

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

Vibrational and Electronic Spectroscopies of Dibenzoterrylene Conformers: Computational Insights.

The journal of physical chemistry letters·2026
Same author

Enhancing Molecular Dipole Moment Prediction with Multitask Machine Learning.

The journal of physical chemistry letters·2026
Same author

Knowledge distillation of noisy force labels for improved coarse-grained force fields.

The Journal of chemical physics·2026
Same author

A Visual Understanding of Circular Dichroism Spectroscopy.

ACS nano·2026
Same author

Chirality transfer from chiral perovskite to molecular dopants via charge transfer states.

Nature communications·2026
Same author

Shadow excited state molecular dynamics with the ΔSCF method.

The Journal of chemical physics·2026
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026
Same journal

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026
Same journal

Extending the MARTINI 3 Coarse-Grained Force Field to Polypeptoids.

Journal of chemical theory and computation·2026
Same journal

Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE.

Journal of chemical theory and computation·2026
Same journal

BFEE-Docking: A User-Friendly and Customizable End-to-End Tool from High-Throughput Virtual Screening to Binding Free-Energy Calculations.

Journal of chemical theory and computation·2026
Same journal

On-the-Fly Trajectory Simulation of Two-Pulse, Three-Pulse, and Higher-Order Pump-Probe Signals.

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

相关实验视频

Updated: Jan 14, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

603

基于GPU加速的基于图形的半经验量子化学

Maksim Kulichenko1, Robert M Stanton1, Cheng-Han Li1

  • 1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

Journal of chemical theory and computation
|October 27, 2025
PubMed
概括
此摘要是机器生成的。

这项研究将基于图形的电子结构理论 (SEDACS) 与GPU加速的半实证方法 (PySEQM) 结合起来,以实现高效的大规模原子模拟. 该方法实现了显著的加快速度,降低了复杂化学问题的计算成本.

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

13.3K
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

8.7K

相关实验视频

Last Updated: Jan 14, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

603
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

13.3K
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

8.7K

科学领域:

  • 计算化学是一种计算化学.
  • 材料科学是一种材料科学.
  • 量子力学就是量子力学.

背景情况:

  • 基于图形的电子结构理论为大型原子系统提供了可扩展性.
  • 分布式和混合式计算平台对于复杂的模拟至关重要.

研究的目的:

  • 将基于图形的线性缩放电子结构理论 (SEDACS) 与半经验量子化学方法 (PySEQM) 结合起来.
  • 为了利用图形处理单元 (GPU) 加速,提高计算效率.
  • 在分布式和混合平台上实现可扩展的电子结构计算.

主要方法:

  • 集成可扩展生态系统,驱动器和复杂化学模拟分析仪 (SEDACS) 与PySEQM代码.
  • 在合框架内实现图形处理单元 (GPU) 加速.
  • 分析并行效率,计算精度和通信开销.

主要成果:

  • 在多个节点实现了高效和可扩展的电子结构计算.
  • 对于高达1万个原子的系统,演示了数量级的加速.
  • 验证了计算成本的降低和平行运行的有效利用.

结论:

  • 与GPU加速相结合的SEDACS和PySEQM方法为大规模的电子结构研究提供了强大的工具.
  • 这种方法显著降低了复杂的原子系统的计算成本.
  • 这些发现为更容易获得和更有效的计算化学研究铺平了道路.