Parallel pseudospectral electronic structure: II. Localized M�ller-Plesset calculations

✍ Scribed by Beachy, Michael D.; Chasman, David; Friesner, Richard A.; Murphy, Robert B.

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 176 KB
• Volume: 19
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(19980715)19:9<1030::aid-jcc4>3.0.co;2-r

✦ Synopsis

We have developed a parallel version of our pseudospectral localized Møller᎐Plesset electronic structure code. We present timings for molecules up to 1010 basis functions and parallel speedup for molecules in the range of 260᎐658 basis functions. We demonstrate that the code is scalable; that is, a larger number of nodes can be efficiently utilized as the size of the molecule increases. By taking advantage of the available distributed memory and disk space of a scalable parallel computer, the parallel code can calculate LMP2 energies of molecules too large to be done on workstations.