Abstract
We present a general purpose Pt-Pt density-functional tight-binding (DFTB) parameter for Pt clusters as well as bulk, using a genetic algorithm (GA) to automatize the parameterization effort. First we quantify the improvement possible by only optimizing the repulsive potential alone, and second we investigate the effect of improving the electronic parameter as well. During both parameterization efforts we employed our own training set and test sets, with one set containing &tild;20,000 spin-polarized DFT structures. We analyze the performance of our two DFTB Pt-Pt parameter sets against density functional theory (DFT) as well as an earlier DFTB Pt-Pt parameters. Our study sheds light on the role of both repulsive and electronic parameters with regards to DFTB performance.
| Original language | English |
|---|---|
| Pages (from-to) | 1821-1832 |
| Number of pages | 12 |
| Journal | MRS Advances |
| Volume | 4 |
| Issue number | 33-34 |
| DOIs | |
| State | Published - 2019 |
| Externally published | Yes |
Funding
K.H.L. and V.Q.V were supported by an Energy Science and Engineering Fellowship by the Bredesen Center for Interdisciplinary Research and Graduate Education at the University of Tennessee, Knoxville. This work was sponsored by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under contract no. DE-AC02-05CH11231.
| Funders | Funder number |
|---|---|
| Bredesen Center for Interdisciplinary Research and Graduate Education at the University of Tennessee | |
| DOE Office of Science | DE-AC02-05CH11231 |
| Office of Basic Energy Sciences | |
| U.S. Department of Energy | |
| Office of Science | |
| Chemical Sciences, Geosciences, and Biosciences Division |
Keywords
- Pt
- catalytic
- electronic structure