Improving the accuracy of the variational quantum eigensolver for molecular systems by the explicitly-correlated perturbative [2] R12 - correction

Physical Chemistry Chemical Physics, vol. 24, pp. 13550–13564

Abstract

has turned out to be very promising - persistently throughout our data, this allowed very accurate simulations at a quantum cost of a minimal basis set. Additionally, we found that the deployment of PNOs as complementary basis can greatly reduce the number of complementary basis functions that enter the computation of the correction at a complexity.

Authors 3

1. Philipp Schleich corresponding Aachen Applied and Computational Mathematics Department of Mathematics

   RWTH Aachen University · University of Toronto · Vector Institute

   Affiliation as printed

   Applied and Computational Mathematics, Department of Mathematics, RWTH Aachen University, Aachen, Germany

   Department of Computer Science, University of Toronto, Canada

   Vector Institute for Artificial Intelligence, Toronto, Canada

2. Jakob S. Kottmann

   University of Toronto

   Affiliation as printed

   Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Canada

   Department of Computer Science, University of Toronto, Canada

3. Alán Aspuru‐Guzik

   University of Toronto · Canadian Institute for Advanced Research · Vector Institute

   Affiliation as printed

   Canadian Institute for Advanced Research (CIFAR) Lebovic Fellow, Toronto, Canada

   Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Canada

   Department of Computer Science, University of Toronto, Canada

   Vector Institute for Artificial Intelligence, Toronto, Canada