Name
Abstract | ||
|---|---|---|
Dalton is a molecular electronic structure program featuring common methods of computational chemistry that are based on pure quantum mechanics (QM) as well as hybrid quantum mechanics/molecular mechanics (QM/MM). It is specialized and has a leading position in calculation of molecular properties with a large world-wide user community (over 2000 licenses issued). In this paper, we present a characterization and performance optimization of Dalton that increases the scalability and parallel efficiency of the application. We also propose a solution that helps to avoid the master/worker design of Dalton to become a performance bottleneck for larger process numbers and increase the parallel efficiency. |
Year | DOI | Venue |
|---|---|---|
2011 | 10.1109/eScience.2011.43 | eScience |
Keywords | Field | DocType |
chemistry computing,molecular electronic states,physics computing,quantum chemistry,quantum theory,Dalton,QM-MM,computational chemistry,hybrid quantum mechanics-molecular mechanics,molecular electronic structure program,molecular properties,performance optimization,pure quantum mechanics | Statistical physics,Bottleneck,Electronic structure,Wave function,Scaling,Quantum chemistry,Scalability | Conference |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
5 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Xavier Aguilar | 1 | 31 | 6.49 |
| Michael Schliephake | 2 | 12 | 2.71 |
| Olav Vahtras | 3 | 3 | 2.59 |
| Judit Gimenez | 4 | 125 | 15.40 |
| Erwin Laure | 5 | 369 | 44.71 |