Computation of the Density Matrix in Electronic Structure Theory in Parallel on Multiple Graphics Processing Units

作者：Cawkwell M J^*; Wood M A; Niklasson Anders M N; Mniszewski S M

来源：Journal of Chemical Theory and Computation, 2014, 10(12): 5391-5396.

DOI：10.1021/ct5008229

The algorithm developed in Cawkwell, M. J. et al. J. Chem. Theory Comput. 2012, 8, 4094 for the computation of the density matrix in electronic structure theory on a graphics processing unit (GPU) using the second-order spectral projection (SP2) method [Niklasson, A. M. N. Phys. Rev. B 2002, 66, 155115] has been efficiently parallelized over multiple GPUs on a single compute node. The parallel implementation provides significant speed-ups with respect to the single GPU version with no loss of accuracy. The performance and accuracy of the parallel GPU-based algorithm is compared with the performance of the SP2 algorithm and traditional matrix diagonalization methods on a multicore central processing unit (CPU).

• 出版日期2014-12