| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383688 | Chemical Physics Letters | 2011 | 5 Pages |
Abstract
⺠We show scalability up to 1000 cores of our MR BWCCSD code for molecules with hundreds of orbitals. ⺠We show further speed-up by task scheduling based on regrouping data independent procedures. ⺠Future work will enhance scalability using processor groups for each reference-related set of equations. ⺠These changes should enable routine calculations for systems described by 700-1000 orbitals.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
JiÅÃ Brabec, Sriram Krishnamoorthy, Hubertus J.J. van Dam, Karol Kowalski, JiÅÃ Pittner,