A New Approach for Second-Order Perturbation Theory

作者：Tomlinson David G; Asadchev Andrey; Gordon Mark S^*

来源：Journal of Computational Chemistry, 2016, 37(14): 1274-1282.

DOI：10.1002/jcc.24319

• MP2 energy
• new algorithm
• GPU
• GAMESS
• ab initio

A new second-order perturbation theory (MP2) approach is presented for closed shell energy evaluations. The new algorithm has a significantly lower memory footprint, a lower FLOP (floating point operations) count, and a lower time to solution compared to previously implemented parallel MP2 methods in the GAMESS software package. Additionally, this algorithm features an adaptive approach for the disk/distributed memory storage of the MP2 amplitudes. The algorithm works well on a single workstation, small cluster, and large Cray cluster, and it allows one to perform large calculations with thousands of basis functions in a matter of hours on a single workstation. The same algorithm has been adapted for graphical processing unit (GPU) architecture. The performance of the new GPU algorithm is also discussed.

• 出版日期2016-5-30