PGI-1 Seminar: Dr. Jussi Enkovaara
GPAW: versatile tool for electronic structure calculations
- 25 Mar 2014 11:30
- Seminar room A1-3
CSC-IT Center for Science, Espoo, Finnland
GPAW is versatile open source program package for various simulations of electronic structure. GPAW is based on the density-functional theory, and utilizies the projector-augmented wave (PAW) approximation. It is possible to use various basis sets, including uniform real-space grids, localized atomic orbitals and plane waves.
In addition to ground state, excited state properties can be studied with many-body perturbation theory based methods (GW, BSE) and with time-dependent density-functional theory (TD-DFT).
Especially the real-space grid basis is well suited for massively parallel supercomputers, and we present some results about GPAW's parallel scalability. We discuss also the performance on modern accelerator based computers such as GP-GPUs and Intel Xeon Phis.
Finally, we present some recent results about optical spectra and emergence of surface plasmons in organic-coated gold nanoparticles.
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