Combining low-cost electronic structure theory and low-cost parallel computing architecture

ChemRxiv

Abstract

The computational efficiency of low-cost electronic structure methods can be further improved by leveraging heterogenous computing architectures. The software package TeraChem has been developed since 2008 to make use of graphical processing units (GPUs) for the acceleration of quantum chemical calculations. Here, we present the implementation of three low-cost methods, namely HF-3c, PBEh-3c, and the recently introduced ωB97X-3c. We show that these can benefit in terms of performance when combined with “consumer grade” GPUs by leveraging the mixed precision integral handling in TeraChem. Furthermore, these methods can be combined with the hh- TDA formalism to give new and efficient low-cost excited states methods, which are benchmarked for the description of lowest vertical excitation energies in this work. All in all, the combination of these efficient electronic structure theory methods with affordable highly parallelized computing hardware provides an optimal computational and monetary cost to accuracy ratio.

Authors 2

1. Pit Steinbach Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

2. Christoph Bannwarth Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University