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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.

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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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