Abstract
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in density functional theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to converge by standard solvers, in particular metallic systems. The effectiveness of the proposed algorithm is demonstrated on various applications.
| Original language | English |
|---|---|
| Article number | 015002 |
| Journal | Electronic Structure |
| Volume | 4 |
| Issue number | 1 |
| DOIs | |
| State | Published - Mar 1 2022 |
Funding
This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE public access plan ( http://energy.gov/downloads/doe-public-access-plan ). Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (ORNL), managed by UT-Battelle, LLC for the US Department of Energy under Contract No. De-AC05-00OR22725. This research used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC05-00OR22725.
| Funders | Funder number |
|---|---|
| CADES | |
| Data Environment for Science | |
| U.S. Department of Energy | De-AC05-00OR22725 |
| Office of Science | |
| Oak Ridge National Laboratory | |
| UT-Battelle |
Keywords
- density functional theory
- iterative solvers
- metals