A new approach for second‐order perturbation theory | Zendy

Tomlinson David G. | Zendy; Asadchev Andrey | Zendy; Gordon Mark S. | Zendy

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A new approach for second‐order perturbation theory

Author(s) -

Tomlinson David G.,

Asadchev Andrey,

Gordon Mark S.

Publication year - 2016

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.24319

Subject(s) - computer science , workstation , parallel computing , memory footprint , computational science , cluster (spacecraft) , coupled cluster , double precision floating point format , software , perturbation theory (quantum mechanics) , algorithm , floating point , operating system , physics , quantum mechanics , molecule

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. © 2016 Wiley Periodicals, Inc.

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