Abstract: The time to solution and parallel
efficiency of several commonly
used electronic structure methods (Hartree–Fock, density functional
theory, second order perturbation theory, resolution of the identity
second order perturbation theory, coupled cluster) are evaluated on
both the Intel Xeon Haswell and the Intel Xeon Phi Knights Landing
(KNL) architectures. The Haswell completes the benchmark calculations
with a faster time to solution than the KNL for all molecules and
methods tested. While the Haswell exhibits an average speedup of at
least 3.5 relative to the KNL for all nonthreaded computations, the
KNL has a better parallel efficiency than the Haswell with increasing
core counts. The architectures are further tested using a more computationally
costly coupled cluster method on a transition state reaction. The
Haswell appears to be the best choice to minimize the time to solution,
though for very large systems and high levels of theory that require
memory intensive processes the superior memory hierarchy and larger
on node memory of the KNL can make it a better choice. These results
are used to showcase aspects of novel architectures that will increase
efficiency for quantum chemistry applications.