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相关概念视频

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

56
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.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
56
Linear Approximation in Frequency Domain01:26

Linear Approximation in Frequency Domain

91
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....
91
Linear Approximation in Time Domain01:21

Linear Approximation in Time Domain

83
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,...
83

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相关实验视频

Updated: Jul 6, 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

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开发一种机器学习的有限范围非局部密度功能.

Zehua Chen1, Weitao Yang2

  • 1Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.

The Journal of chemical physics
|January 5, 2024
PubMed
概括

一种新的机器学习方法开发了用于电子结构计算的通用原子中心函数. 这种方法的准确性可与双混合函数相美,但计算成本较低,为功能开发提供了一条新的途径.

科学领域:

  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学
  • 量子力学就是量子力学.

背景情况:

  • 科恩-沙姆密度函数理论 (KS-DFT) 广泛用于电子结构计算.
  • 越来越高的准确性要求需要新的近似函数.
  • 当前的非局部函数通常依赖于轨道依赖,增加计算费用.

研究的目的:

  • 开发一种新的方法来描述功能非局部性.
  • 使用机器学习创建一个通用的以原子为中心的功能.
  • 以降低计算成本,实现电子结构计算的高精度.

主要方法:

  • 将总密度划分为以原子为中心的局部密度.
  • 提出一个多体扩张,在一个体贡献中截断.
  • 采用机器学习来开发一个通用的以原子为中心的函数,适合高级理论数据.

主要成果:

  • 新的功能,仅使用密度作为基本变量,显示性能可比于领先的双混合功能.
  • 对反应能量,屏障高度和非共价相互作用的准确性得到证明.
  • 在显著降低计算成本的情况下获得了可比的结果.

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Liquid-cell Transmission Electron Microscopy for Tracking Self-assembly of Nanoparticles
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Last Updated: Jul 6, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Liquid-cell Transmission Electron Microscopy for Tracking Self-assembly of Nanoparticles

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结论:

  • 开发的基于机器学习的功能为非本地功能发展提供了一个有希望的新途径.
  • 这种方法为准确的电子结构计算提供了一个计算效率高的替代方案.
  • 原子中心函数的普遍性表明它在不同的系统中具有广泛的适用性.