A new approach for second-order perturbation theory
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Updated: Mar 24, 2026

The Generation of Higher-order Laguerre-Gauss Optical Beams for High-precision Interferometry
Published on: August 12, 2013
David G Tomlinson1, Andrey Asadchev1, Mark S Gordon1
1Department of Chemistry, Iowa State University, Ames, 1A 50011.
Abstract:
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.
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