P50 - Towards a GPU-Enabled Linear-Response Algorithm in the SIRIUS Library
DescriptionElectronic-structure approaches have become integral in materials science, physics and chemistry for studying existing and designing and discovering novel materials. Among the properties that can be studied, spectral properties of materials provide a wealth of information, and can be obtained from Koopmans spectral functionals as implemented in Quantum ESPRESSO. The linear-response algorithm in which the spectral properties rely on is a computationally expensive step, and is needed also in the calculation of the Hubbard parameters, U and V, when using extended Hubbard functionals. To reduce the computational cost and benefit from accelerated architectures such as GPUs, we use the SIRIUS library and further develop in it the linear-response algorithm for execution on GPUs. In this work we present the implementation, validation and preliminary performance of the linear-response algorithm.
TimeTuesday, June 2710:22 - 10:24 CEST