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相关概念视频

Principle of Virtual Work: Problem Solving01:13

Principle of Virtual Work: Problem Solving

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The principle of virtual work is an essential concept in the field of mechanics and engineering. This is used to solve problems related to the equilibrium of a structure or system. It is based on the assumption that if a system is in equilibrium, the work done by all the forces during a virtual displacement is zero. This principle is applied by considering virtual displacements of the system and the corresponding work done by internal and external forces.
To apply the principle of virtual work,...
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Virtual Work01:20

Virtual Work

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The principle of virtual work states that if a body is in static and dynamic equilibrium, then the sum of all the virtual work done by all external forces and couple moments for any given virtual displacement must be zero.
In static equilibrium, a body can experience an imaginary or virtual movement, such as displacement or rotation. The virtual work done by a force is equal to the dot product of force and virtual displacement in the direction of the force. When it comes to virtually rotating a...
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Woodward–Hoffmann Selection Rules and Microscopic Reversibility01:34

Woodward–Hoffmann Selection Rules and Microscopic Reversibility

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Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
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Virtual Work for a System of Connected Rigid Bodies01:06

Virtual Work for a System of Connected Rigid Bodies

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Virtual work is a powerful method used to solve problems involving several connected rigid bodies. When the system is in equilibrium, virtual work is zero. This allows the calculation of the resulting forces when a system undergoes a virtual displacement. When attempting to analyze such a system, first, use a free-body diagram, where an independent coordinate represents the configuration of the links, and mark its deflected position resulting from the positive virtual displacement.
Next,...
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Controller Configurations01:22

Controller Configurations

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Controller configurations are crucial in a car's cruise control system because they manage speed over time to maintain a consistent pace regardless of road conditions, thereby meeting design goals. In traditional control systems, fixed-configuration design involves predetermined controller placement. System performance modifications are known as compensation.
Control-system compensation involves various configurations, most commonly series or cascade compensation, in which the controller...
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Control Volume and System Representations01:16

Control Volume and System Representations

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Two key frameworks are employed to analyze mass, energy, and momentum transfer: the control volume approach and the system approach. These frameworks offer different perspectives, depending on whether the focus is on a specific region in space (control volume approach) or a defined mass of fluid (system approach).
The control volume approach considers a stationary region in space through which fluid flows. This region is bounded by a control surface.  For instance, in the case of water...
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Updated: Sep 13, 2025

Interactive and Visualized Online Experimentation System for Engineering Education and Research
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Interactive and Visualized Online Experimentation System for Engineering Education and Research

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调节虚拟空间以实现渐进的全配置交互.

Jeffrey Hatch1, Paul M Zimmerman1

  • 1Department of Chemistry, University of Michigan, 930 N. University Ave, Ann Arbor, Michigan 48109, USA.

The Journal of chemical physics
|August 1, 2025
PubMed
概括
此摘要是机器生成的。

本研究介绍了增量自然轨道全配置交互 (iNO-FCI),这种方法可以显著降低精确的电子结构计算的计算成本. 它可以使用更大的基数集进行精确的能量预测,从而推进量子化学研究.

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科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学计算化学
  • 电子结构理论 电子结构理论

背景情况:

  • 增量完全配置交互 (iFCI) 提供了与多项式计算成本的完全配置交互 (FCI) 极限的准确近似.
  • 现有的iFCI方法面临着更大的基础集的局限性,阻碍了更广泛的适用性.
  • 虚拟轨道的选择对于iFCI计算的趋同和准确性至关重要.

研究的目的:

  • 引入一种新的自然轨道 (NO) 选方法,即增量 NO 全配置交互 (iNO-FCI).
  • 通过优化虚拟轨道选择来提高iFCI方法的效率和可扩展性.
  • 为了实现精确的电子结构计算,具有显著更大的基础集.

主要方法:

  • 通过将自然轨道选策略纳入iFCI框架,开发了iNO-FCI.
  • 在不同的多体术语中最大化虚拟轨道选择的一致性.
  • 通过使用相同的虚拟NOs集来取消相互依赖的术语,采用了取消错误的原则.

主要成果:

  • 与传统的IFCI方法相比,实现了高达95%的计算节约.
  • 证明了利用更大,以前在计算上不可行的基础集的能力.
  • 验证了iNO-FCI在具有挑战性的系统上的性能,包括双键解离,双根,联系统和过渡金属复合体.

结论:

  • iNO-FCI显著降低了计算成本,同时保持了电子结构计算的高精度.
  • 新的NO选方法将iFCI的适用性扩展到更大的基础集.
  • iNO-FCI代表了对复杂分子系统的精确量子化学建模的重大进步.