KTH Royal Institute of Technology
With the ease of Python library modules, VeloxChem offers a front end to quantum chemical calculations on contemporary high-performance computing (HPC) systems and aims at harnessing the future compute power within the EuroHPC initiative. At the heart of this software lies a module for the evaluation of electron-repulsion integrals (ERIs) using the Obara-Saika recurrence scheme, where a high degree of efficiency is achieved by employing architecture-independent vectorization via OpenMP SIMD pragmas in the auto-generated C++source code. The software is topology aware and with a Python-controlled work and task flow, the idle time is minimised using an MPI/OpenMP partitioning of resources. In the second software layer, we have implemented a highly accurate SCF start guess based on atomic densities and a first-level of iterations in a reduced version of the user-defined basis set, leading to a very smooth convergence in the subsequent standard DIIS scheme. In the third software layer, we present real and complex response functions as to address dispersive and absorptive molecular properties in spectroscopy.
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