Name
Title | ||
|---|---|---|
Parallel transport time-dependent density functional theory calculations with hybrid functional on summit |
Abstract | ||
|---|---|---|
Real-time time-dependent density functional theory (rt-TDDFT) with hybrid exchange-correlation functional has wide-ranging applications in chemistry and material science simulations. However, it can be thousands of times more expensive than a conventional ground state DFT simulation, and hence is limited to small systems. In this paper, we accelerate hybrid functional rt-TDDFT calculations using the parallel transport gauge formalism, and the GPU implementation on Summit. Our implementation can efficiently scale to 786 GPUs for a large system with 1536 silicon atoms, and the wall clock time is only 1.5 hours per femtosecond. This unprecedented speed enables the simulation of large systems with more than 1000 atoms using rt-TDDFT and hybrid functional.
|
Year | DOI | Venue |
|---|---|---|
2019 | 10.1145/3295500.3356144 | Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis |
Keywords | Field | DocType |
GPU, fock exchange operator, hybrid exchange-correlation functional, non-equilibrium system, real-time, time-dependent density functional theory | Summit,Parallel transport,Computer science,Parallel computing,Hybrid functional,Time-dependent density functional theory | Conference |
ISBN | Citations | PageRank |
978-1-4503-6229-0 | 0 | 0.34 |
References | Authors | |
0 | 3 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Weile Jia | 1 | 4 | 1.10 |
| Lin-Wang Wang | 2 | 141 | 16.72 |
| Lin Lin | 3 | 0 | 0.68 |