Scaling tests of a new algorithm for DFT hybrid-functional calculations on Trinity Haswell
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
We show scaling results for materials of interest in Sandia Radiation-Effects and High-Energy-Density-Physics Mission Areas. Each timing is from a self-consistent calculation for bulk material. Two timings are given: (1) walltime for the construction of the CR exchange operator (Exchange-Operator) and (2) walltime for everything else (non-Exchange-Operator).
- Research Organization:
- Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 1390763
- Report Number(s):
- SAND2017--9703R; 656884
- Country of Publication:
- United States
- Language:
- English
Similar Records
A functional designed to include surface effects in self-consistent DFT.
Adaptively Compressed Exchange Operator for Large-Scale Hybrid Density Functional Calculations with Applications to the Adsorption of Water on Silicene
Combined hybrid functional and DFT+U calculations for metal chalcogenides
Journal Article
·
Mon Jan 31 23:00:00 EST 2005
· Proposed for publication in Physical Review Letters.
·
OSTI ID:990427
Adaptively Compressed Exchange Operator for Large-Scale Hybrid Density Functional Calculations with Applications to the Adsorption of Water on Silicene
Journal Article
·
Tue Feb 07 23:00:00 EST 2017
· Journal of Chemical Theory and Computation
·
OSTI ID:1456970
Combined hybrid functional and DFT+U calculations for metal chalcogenides
Journal Article
·
Mon Jul 28 00:00:00 EDT 2014
· Journal of Chemical Physics
·
OSTI ID:22419912