MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties

Abstract

MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more than a thousand orbitals are investigated at the Hartree-Fock level of theory, with an emphasis on scaling properties. With our design, terms that formally scale quadratically with the system size in effect have a better scaling because of the implicit screening introduced by the inherent adaptivity of the method: all operations are performed to the requested precision, which serves the dual purpose of minimizing the computational cost and controlling the final error precisely. Comparisons with traditional Gaussian-type orbitals-based software show that MRChem can be competitive with respect to performance.