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| Title | Speaker |
|---|---|
| Efficient density-functional theory for large molecular systems | Simen Reine |
| Location | Time and Date |
|---|---|
| PDC seminar room, Teknikringen 14, level 3 | 14.30-15.30, 2011-04-06 (Wed) |
| Abstract |
|---|
| Density-functional theory has become a day-to-day tool in chemistry and re- lated fields. In this talk we outline the approaches taken in density-functional theory in order to apply the theory to large molecular systems, with an empha- sis on efficient integral-evaluation techniques. We demonstrate the efficiency and linear complexity of our current molecular-force implementation in DALTON on molecular systems containing up to 642 atoms. |
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