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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

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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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结合低成本的电子结构理论和低成本的并行计算架构.

Pit Steinbach1, Christoph Bannwarth1

  • 1Institute for Physical Chemistry, RWTH Aachen University, Melatener Str. 20, 52074 Aachen, Germany. bannwarth@pc.rwth-aachen.de.

Physical chemistry chemical physics : PCCP
|June 3, 2024
PubMed
概括

像HF-3c,PBEh-3c和oB97X-3c这样的低成本电子结构方法在TeraChem中使用消费者GPU加速. 这提供了计算成本,准确性和货币开支的最佳平衡.

科学领域:

  • 计算化学是一种计算化学.
  • 电子结构理论 电子结构理论
  • 高性能计算的高性能计算.

背景情况:

  • 电子结构方法是计算密集的.
  • 异质计算架构,如GPU,可以加速这些计算.
  • 自2008年以来,TeraChem软件一直在为GPU加速开发.

研究的目的:

  • 在消费级GPU上实施和评估三种低成本的电子结构方法 (HF-3c,PBEh-3c, ωB97X-3c).
  • 评估TeraChem中混合精度整体处理的性能优势.
  • 探索这些方法与激发状态的hh-TDA形式主义的结合.

主要方法:

  • 在TeraChem.中实施HF-3c,PBEh-3c和oB97X-3c方法.
  • 杆混合精度积分处理高斯积分的角度动量l < 3.
  • 将3c方法与hh-TDA形式主义结合起来,用于激发状态计算.

主要成果:

  • 在消费者GPU上观察到HF-3c,PBEh-3c和oB97X-3c的显著性能改善.
  • ωB97X-3c在当前的GPU集成库限制下实现了更高的精度.
  • 通过hh-TDA组合,可以实现新的,高效的低成本多配置激发状态方法.

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  • 基准测试证明了对最低垂直激发能量的有效描述.

    • 结论:

    • 将高效的电子结构方法与负担得起的并行硬件相结合,提供了最佳的成本-精度比率.
    • 消费级GPU可以有效地用于加速量子化学计算.
    • 实施的方法为研究人员提供了可访问和准确的计算工具.