论文标题
3中心高斯积分的记忆效率递归评估
Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals
论文作者
论文摘要
为了提高高斯积分评估对现代加速体系结构的效率，基于内存的足迹，优化了基于obara-saika的现代化式体系结构。对于3中心的2粒子积分，这是评估库仑和其他2粒子相互作用在密度拟合近似中的关键，因此显示了多量词复发的使用（一次创建或传递多个量子）以产生大量的内存储蓄。其他创新包括利用寄存器存储器以减少内存足迹和具有现代C ++/CUDA的编译时间功能的优化内核的直接编译时间生成（而不是自定义代码生成）。对于涉及低角度和高角度的高斯人（最高$ l = 6 $）和收缩度的高斯和收缩程度的高斯和基于CUDA方案的传统和基于CUDA的实现的性能，以及基于密度拟合的库仑电位评估。计算机实现可在开源Libintx库中获得。
To improve the efficiency of Gaussian integral evaluation on modern accelerated architectures FLOP-efficient Obara-Saika-based recursive evaluation schemes are optimized for the memory footprint. For the 3-center 2-particle integrals that are key for the evaluation of Coulomb and other 2-particle interactions in the density-fitting approximation the use of multi-quantal recurrences (in which multiple quanta are created or transferred at once) is shown to produce significant memory savings. Other innovation include leveraging register memory for reduced memory footprint and direct compile-time generation of optimized kernels (instead of custom code generation) with compile-time features of modern C++/CUDA. Performance of conventional and CUDA-based implementations of the proposed schemes is illustrated for both the individual batches of integrals involving up to Gaussians with low and high angular momenta (up to $L=6$) and contraction degrees, as well as for the density-fitting-based evaluation of the Coulomb potential. The computer implementation is available in the open-source LibintX library.
