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Updated: Jul 3, 2025

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罗盘:作为一个受约束的优化问题,双端的点搜索

Martin Sommer-Jörgensen1, Stefan Goedecker1

  • 1Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056, Basel, Switzerland.

The Journal of chemical physics
|February 13, 2024
PubMed
概括

这项研究引入了一种新的算法,用于识别潜在能量表面的第一阶点. 该方法有效地发现分子反应和集群过渡中的过渡状态.

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Constraints and Statical Determinacy01:26

Constraints and Statical Determinacy

In structural engineering, the equilibrium of a system is not only determined by its equations of equilibrium but also with the help of constraints. Constraints refer to restrictions on the motion of a system. The proper combinations of constraints can minimize the total number of constraints needed to maintain a system in mechanical equilibrium. When this happens, the system is said to be statically determinate. For such systems, the unknown reaction supports can be estimated using equilibrium...
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Linear Approximation in Time Domain01:21

Linear Approximation in Time Domain

Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
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Horizontal Curve: Problem Solving01:03

Horizontal Curve: Problem Solving

A horizontal curve is characterized by its radius, intersection angle, and stationing of key points. In this case, the radius is 400 meters, and the angle of intersection is 30 degrees, with the station of the point of curvature (P.C.) at 0 + 150 meters. The goal is to determine the station values at the point of intersection (P.I.), point of tangency (P.T.), and midpoint of the curve, as well as the length of the long chord.The process begins with calculating the tangent distance (T) and the...
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Statically Indeterminate Problem Solving01:16

Statically Indeterminate Problem Solving

Statically indeterminate problems are those where statics alone can not determine the internal forces or reactions. Consider a structure comprising two cylindrical rods made of steel and brass. These rods are joined at point B and restrained by rigid supports at points A and C. Now, the reactions at points A and C and the deflection at point B are to be determined. This rod structure is classified as statically indeterminate as the structure has more supports than are necessary for maintaining...
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Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
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Root-Locus Method01:19

Root-Locus Method

A cruise control system in a car is designed to maintain a specified speed automatically by adjusting the gas pedal. The system continuously measures the vehicle's speed and makes fine adjustments to the pedal to achieve this goal. The root locus method is particularly useful for understanding how the cruise control system's behavior changes under varying conditions, such as when the car goes uphill, downhill, or faces strong wind resistance.
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