The RI-MP2 method arises from the application of the "resolution of the identity" (RI) integral approximation to the second-order many-body perturbation theory (MPA@). It provides a lower-cost alternative to the MP2 method, widely used in the computational chemistry community. This paper describes the implementation of the RI-MP2 method using the Global number of processors. Large-scale calculations are dominated by a parallel matrix multiplication, and scale quite well from 16 to 128 processors on an IBM RS/6000 Sp system. It is estimated that exact MP2 calculations on the largest system reported here might take as much as 90 times longer than the RI-MP2 timings presented. Copyright Elsevier Science B.V. All rights reserved.
Revised: January 23, 2012 |
Published: October 26, 1999
Citation
Bernholdt D.E. 1999.Scalability of Correlated Electronic Structure Calculations on Parallel Computer: A Case Study of the RI-MP2 Method.Parallel Computing 26, no. 2000:945-963.