Largescale correlated electronic structure calculations: the RIMP2 method on parallel computers
Abstract
The approximate 'resolution of the identity' secondorder manybody perturbation theory method (RIMP2) recently introduced by Feyereisen, Fitzgerald and Komornicki utilizes a combination of two and threecenter integrals to approximate the usual fourcenter twoelectron repulsion integrals. Like the exact MP2, the overall cost of the RIMP2 method scales with the fifth power of the number of basis functions, however the balance of the work shifts in such a way as to make the RIMP2 method particularly well suited for implementation on massively parallel computers. We describe such an implementation and examine its parallel performance for several chemical systems. We are able to accurately reproduce the exact MP2 binding energy of K ^{+} to 12crown4 ether in roughly 5% of the time.
 Publication:

Chemical Physics Letters
 Pub Date:
 March 1996
 DOI:
 10.1016/00092614(96)000541
 Bibcode:
 1996CPL...250..477B