Bhaskaran-Nair Kiran, Ma Wenjing, Krishnamoorthy Sriram, Villa Oreste, van Dam Hubertus J J, Aprà Edoardo, Kowalski Karol
William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, United States.
J Chem Theory Comput. 2013 Apr 9;9(4):1949-57. doi: 10.1021/ct301130u. Epub 2013 Mar 19.
A novel parallel algorithm for noniterative multireference coupled cluster (MRCC) theories, which merges recently introduced reference-level parallelism (RLP) [Bhaskaran-Nair, K.; Brabec, J.; Aprà, E.; van Dam, H. J. J.; Pittner, J.; Kowalski, K. J. Chem. Phys.2012, 137, 094112] with the possibility of accelerating numerical calculations using graphics processing units (GPUs) is presented. We discuss the performance of this approach applied to the MRCCSD(T) method (iterative singles and doubles and perturbative triples), where the corrections due to triples are added to the diagonal elements of the MRCCSD effective Hamiltonian matrix. The performance of the combined RLP/GPU algorithm is illustrated on the example of the Brillouin-Wigner (BW) and Mukherjee (Mk) state-specific MRCCSD(T) formulations.
提出了一种用于非迭代多参考耦合簇（MRCC）理论的新型并行算法，该算法将最近引入的参考级并行性（RLP）[Bhaskaran-Nair, K.; Brabec, J.; Aprà, E.; van Dam, H. J. J.; Pittner, J.; Kowalski, K. J. Chem. Phys.2012, 137, 094112]与使用图形处理单元（GPU）加速数值计算的可能性相结合。我们讨论了这种方法应用于MRCCSD(T)方法（迭代单双激发和微扰三激发）的性能，其中三激发引起的修正被添加到MRCCSD有效哈密顿矩阵的对角元素中。结合RLP/GPU算法的性能在布里渊-维格纳（BW）和穆克吉（Mk）特定态MRCCSD(T)公式的示例中得到了说明。
