LARGE-SCALE CORRELATED ELECTRONIC-STRUCTURE CALCULATIONS - THE RI-MP2METHOD ON PARALLEL COMPUTERS

The approximate 'resolution of the identity' second-order many-body pe rturbation theory method (RI-MP2) recently introduced by Feyereisen, F itzgerald and Komornicki utilizes a combination of two- and three-cent er integrals to approximate the usual four-center two-electron repulsi on integrals, Like the exact MP2, the overall cost of the RI-MP2 metho d scales with the fifth power of the number of basis functions, howeve r the balance of the work shifts in such a way as to make the RI-MP2 m ethod particularly well suited for implementation on massively paralle l computers. We describe such an implementation and examine its parall el performance for several chemical systems. We are able to accurately reproduce the exact MP2 binding energy of K+ to 12-crown-4 ether in r oughly 5% of the time.