NHR PerfLab Seminar: SIRIUS—a GPU-accelerated electronic-structure DFT library
Speaker: Dr. Anton Kozhevnikov, Swiss National Supercomputing Centre (CSCS)
Date and time: Tuesday, February 11, 2025, 2.00 p.m. CET (online)
Access via Zoom: https://go-nhr.de/perflab-seminar
Abstract
The presentation focuses on the SIRIUS electronic-structure library, highlighting its functionality and integration with various scientific codes. SIRIUS is a C++ implementation that supports both, the full potential LAPW+lo and pseudopotential plane-wave methods, featuring GPU acceleration through CUDA and ROCm backends. Additionally, the presentation will provide a brief overview of CSCS and its contributions to scientific software development.
Short Bio
Dr. Anton Kozhevnikov (CSCS) obtained his PhD in 2007 from the Institute of Physics of Metals (Ural division of the Russian Academy of Sciences) where he has been working on the development and implementation of the transition state method to overcome the problem of the underestimation of band gaps in the insulators by DFT/LDA. He later worked as a postdoc at the University of Tennessee (Knoxville) focusing on the TD-DFT linear response theory to describe the non-elastic scattering of X-rays in matter. He continued the postdoc at ETH Zürich where he was implementing a self-interaction correction method in the full-potential LAPW formalism. He is now employed at CSCS as a senior research software engineer. He is a lead developer of the SIRIUS domain-specific library which provides GPU-accelerated DFT ground states capabilities for Quantum ESPRESSO and similar electronic structure codes.
For a list of past and upcoming NHR PerfLab seminar events, please see: https://hpc.fau.de/research/nhr-perflab-seminar-series/