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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.