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Updated: Jun 7, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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在图形处理单元上高效地实现蒙特卡洛算法,以模拟多孔材料中吸附的效果

Zhao Li1,2, Kaihang Shi1,3, David Dubbeldam4

  • 1Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States.

Journal of chemical theory and computation
|November 19, 2024
PubMed
概括

开源的gRASPA代码加速了使用图形处理单元 (GPU) 进行蒙特卡洛模拟的材料发现. 它现在支持高级功能,如机器学习潜力,用于增强吸附研究和高吞吐量计算.

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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

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...
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