Learn about the SIRIUS electronic-structure library in this technical seminar presentation delivered by Dr. Anton Kozhevnikov from the Swiss National Supercomputing Centre (CSCS). Explore the library's core functionality as a C++ implementation supporting both full potential LAPW+lo and pseudopotential plane-wave methods, with GPU acceleration through CUDA and ROCm backends. Gain insights into how SIRIUS integrates with various scientific codes and benefits from CSCS's contributions to scientific software development. Discover Dr. Kozhevnikov's extensive background in DFT/LDA, TD-DFT linear response theory, and self-interaction correction methods in full-potential LAPW formalism, which inform his current role as lead developer of this domain-specific library that provides GPU-accelerated DFT ground states capabilities for Quantum ESPRESSO and similar electronic structure codes.
SIRIUS - GPU-Accelerated Electronic Structure DFT Library
Overview
Syllabus
NHR Perflab Seminar: SIRIUS—a GPU-accelerated electronic-structure DFT library
Taught by
NHR@FAU
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