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一个有效的RI-MP2算法用于分布式多GPU架构

Calum Snowdon1, Giuseppe M J Barca2

  • 1School of Computing, Australian National University, Canberra 2600, Australia.

Journal of chemical theory and computation
|October 18, 2024
PubMed
概括

我们开发了一个新的算法来计算分子能量,使用GPU上的身份分辨率,第二阶Møller-Plesset扰动理论 (RI-MP2). 这种方法显著加快了计算速度,并减少了大型分子的能量消耗.

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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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