title: A new approach for second-order perturbation theory.
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.
authors.affiliation: Department of Chemistry, Iowa State University, Ames, 1A 50011.
authors.forename: David G
authors.initials: DG
authors.lastname: Tomlinson
authors.affiliation: Department of Chemistry, Iowa State University, Ames, 1A 50011.
authors.forename: Andrey
authors.initials: A
authors.lastname: Asadchev
authors.affiliation: Department of Chemistry, Iowa State University, Ames, 1A 50011.
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon
mesh_terms: D000465:Algorithms; D008962:Models, Theoretical
keywords: GAMESS; GPU; MP2 energy; ab initio; new algorithm