Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis

Tobias Schäfer, Benjamin Ramberger, Georg Kresse

Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

Abstract

We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order Moller-Plesset (MP2) perturbation theory. In contrast to previous approximation-free MP2 codes, our implementation possesses a quartic scaling, O(N-4), with respect to the system size N and offers an almost ideal parallelization efficiency. The general issue that the correlation energy converges slowly with the number of basis functions is eased by an internal basis set extrapolation. The key concept to reduce the scaling is to eliminate all summations over virtual orbitals which can be elegantly achieved in the Laplace transformed MP2 formulation using plane wave basis sets and fast Fourier transforms. Analogously, this approach could allow us to calculate second order screened exchange as well as particle-hole ladder diagrams with a similar low complexity. Hence, the presented method can be considered as a step towards systematically improved correlation energies.
OriginalspracheEnglisch
Aufsatznummer104101
Seitenumfang11
FachzeitschriftJournal of Chemical Physics
Jahrgang146
Ausgabenummer10
DOIs
PublikationsstatusVeröffentlicht - 14 März 2017

ÖFOS 2012

  • 103025 Quantenmechanik
  • 103036 Theoretische Physik
  • 103015 Kondensierte Materie
  • 103009 Festkörperphysik

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