Accelerating Relativistic Exact-Two-Component Density Functional Theory Calculations with Graphical Processing Units,Journal of Chemical Theory and Computation

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Accelerating Relativistic Exact-Two-Component Density Functional Theory Calculations with Graphical Processing Units
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2024-09-03 , DOI: 10.1021/acs.jctc.4c00843
Mikael Kovtun ₁ , Eleftherios Lambros ₁ , Aodong Liu ₁ , Diandong Tang ₁ , David B Williams-Young ₂ , Xiaosong Li ₁

Affiliation

Numerical integration of the exchange–correlation potential is an inherently parallel problem that can be significantly accelerated by graphical processing units (GPUs). In this Letter, we present the first implementation of GPU-accelerated exchange–correlation potential in the GauXC library for relativistic, 2-component density functional theory. By benchmarking against copper, silver, and gold coinage metal clusters, we demonstrate the speed and efficiency of our implementation, achieving significant speedup compared to CPU-based calculations. One GPU card provides computational power equivalent to roughly 400 CPU cores in the context of this work. The speedup further increases for larger systems, highlighting the potential of our approach for future, more computationally demanding simulations. Our implementation supports arbitrary angular momentum basis functions, enabling the simulation of systems with heavy elements and providing substantial speedup to relativistic electronic structure calculations. This advancement paves the way for more efficient and extensive computational studies in the field of density functional theory.

中文翻译：

使用图形处理单元加速相对论精确双分量密度泛函理论计算

交换相关势的数值积分本质上是一个并行问题，可以通过图形处理单元 (GPU) 显着加速。在这封信中，我们在 GauXC 库中首次实现了 GPU 加速的交换相关势，用于相对论、2 分量密度泛函理论。通过对铜、银和金币金属簇进行基准测试，我们展示了实施的速度和效率，与基于 CPU 的计算相比，实现了显着的加速。在这项工作中，一张 GPU 卡提供的计算能力相当于大约 400 个 CPU 核心。对于更大的系统，加速进一步增加，凸显了我们的方法在未来计算要求更高的模拟中的潜力。我们的实现支持任意角动量基函数，能够模拟具有重元素的系统，并为相对论电子结构计算提供显着的加速。这一进展为密度泛函理论领域更有效和更广泛的计算研究铺平了道路。

更新日期：2024-09-03

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