Experts from SRCE took part in the "19th Central European Symposium on Theoretical Chemistry" held in Sv. Martin na Muri, presenting a paper titled "Benchmark of linear algebra for quantum chemical computations." The paper was developed in collaboration with Prof. Dr. Tomica Hrenar from the Department of Chemistry at the Faculty of Science, University of Zagreb, and Dr. Darko Babić from the Ruđer Bošković Institute.
The "Central European Symposium on Theoretical Chemistry" focuses on the methodological development and application of advanced techniques in theoretical chemistry, with a particular emphasis on DFT simulations. The presented work provided an overview of various implementations of Basic Linear Algebra Subprograms (BLAS) and Linear Algebra PACKage (LAPACK) routines, highlighting their significance in quantum chemistry.
The benchmark tests presented were conducted on SRCE's "Supek" supercomputer, the most powerful supercomputer for the scientific community in Croatia. The analysis of BLAS and LAPACK routine implementations offers a better understanding of the advantages and disadvantages of different implementations and provides recommendations for optimizing scientific calculations on modern HPC systems.
