2022/03/17 by Finkelstein, Joshua, Rubensson, Emanuel H., Mniszewski, Susan M. +2
#Computational Physics (physics.comp-ph) #FOS: Physical sciences #Quantum Physics (quant-ph)
paper · doi:10.48550/arxiv.2203.09621
Time-independent quantum response calculations are performed using Tensor cores. This is achieved by mapping density matrix perturbation theory onto the computational structure of a deep neural network. The main computational cost of each deep layer is dominated by tensor contractions, i.e. dense matrix-matrix multiplications, in mixed precision arithmetics which achieves close to peak performance. Quantum response calculations are demonstrated and analyzed using self-consistent charge density-functional tight-binding theory as well as coupled-perturbed Hartree-Fock theory. For linear response calculations, a novel parameter-free convergence criterion is presented that is well-suited for numerically noisy low precision floating point operations and we demonstrate a peak performance of almost 200 Tflops using the Tensor cores of two Nvidia A100 GPUs.