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基于密度泛函理论的第一性原理计算是科学计算中重要的领域,被广泛用于材料计算和量子化学等研究。我们在PEtot软件的基础上研发了GPU加速软件PWMat,本文主要介绍:1)针对超软赝势密度泛函算法部分的GPU算法优化与实现,取得了2-3倍的加速;2)针对超软赝势密度泛函分子动力学计算部分的若干算法优化,包括原子受力求解算法的修正、电荷密度和波函数的插值算法的改进等。其中原子受力的收敛精度获得了1-2个数量级的提高,电荷密度的收敛精度获得了2-4个数量级的提高。
First principles calculations based on density functional theory are important fields in scientific computing and are widely used in materials calculation and quantum chemistry. We developed PWMat software based on PEtot software, this paper mainly introduces: 1) For the optimization and realization of GPU algorithm of ultra-soft Pseudopotential Density Function, we get 2-3 times acceleration; 2) A number of algorithms for the calculation of soft pseudopodal density functional molecular dynamics are optimized, including the modification of the atomic force solution algorithm, the improvement of the charge density and the interpolation algorithm of the wave function, and so on. Among them, the convergence accuracy of atomic force was increased by 1-2 orders of magnitude, and the convergence accuracy of charge density was improved by 2-4 orders of magnitude.