Abstract
The approximate 'resolution of the identity' second-order many-body perturbation theory method (RI-MP2) recently introduced by Feyereisen, Fitzgerald and Komornicki utilizes a combination of two-and three-center integrals to approximate the usual four-center two-electron repulsion integrals. Like the exact MP2, the overall cost of the RI-MP2 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 RI-MP2 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 12-crown-4 ether in roughly 5% of the time.
| Original language | English |
|---|---|
| Pages (from-to) | 477-484 |
| Number of pages | 8 |
| Journal | Chemical Physics Letters |
| Volume | 250 |
| Issue number | 5-6 |
| DOIs | |
| State | Published - Mar 8 1996 |
| Externally published | Yes |
Funding
the High PerformanceC omputinga nd Communica-tionsI nitiativeG randC hallengeP rogramA. ccesst o the CRAY-T3D was providedb y the MPP Access Programa t NERSC. Supportf or this work wasp ro-videdb y the Environmentaaln d MolecularS ciences Laboratoryp rojectm anagedb y the Office of Energy Researcha,n db y theH ighP erformanCceo mputing andC ommunicatioInnisti ativGe randC hallengPer o-gramo f theD ivisiono f MathematicIanlf,o rmation, andC omputationaSlc iencesO, fficeof Computear nd TechnologyR esearchU, . S. Departmenot f Energy underc ontractD E-AC06-76RLO 1830w ith Battelle MemorialI nstitutew hicho peratesth e PacificN orth-westl aboratorya, nd contractD E-FG06-89ER-75522 withA ssociatedW esternU niversitiesI,n c., Northwest Division.