Efficient Implementation of the Approximate Exchange Kernel Method

ORAL

Abstract

The approximate exchange kernel (AXK) method is the leading correction to the random-phase approximation (RPA) for the ground-state correlation energy functional within RPA-renormalized many-body perturbation theory. AXK alleviates the unphysical short-range behavior of RPA and improves the prediction of energetics for processes that do not conserve the number of electron pairs. However, the relatively high computational cost of AXK has hampered its widespread application in the past. Here we present a fast AXK algorithm with O(N4lnN) scaling. The algorithm takes advantage of the resolution-of-the-identity (RI) approximation and imaginary frequency integration technique. The new RI-AXK implementation in TURBOMOLE enables correlation energy calculations for molecules with well over 100 atoms on a single cluster node.

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Presenters

  • Guo Chen

    Chemistry Department, University of California

Authors

  • Guo Chen

    Chemistry Department, University of California

  • Matthew Agee

    Chemistry Department, University of California

  • Filipp Furche

    Chemistry, University of California, Irvine, Chemistry Department, University of California, University of California Irvine