Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si

Merzuk Kaltak, Jiří Klimeš, and Georg Kresse
Phys. Rev. B 90, 054115 – Published 25 August 2014

Abstract

The random phase approximation (RPA) to the correlation energy is among the most promising methods to obtain accurate correlation energy differences from diagrammatic perturbation theory at modest computational cost. We show here that a cubic system size scaling can be readily obtained, which dramatically reduces the computation time by one to two orders of magnitude for large systems. Furthermore, the scaling with respect to the number of k points used to sample the Brillouin zone can be reduced to linear order. In combination, this allows accurate and very well-converged single-point RPA calculations, with a time complexity that is roughly on par or better than for self-consistent Hartree-Fock and hybrid-functional calculations. The present implementation enables new applications. Here, we apply the RPA to determine the energy difference between diamond Si and β-tin Si, the energetics of the Si self-interstitial defect and the Si vacancy, the latter with up to 256 atom supercells. We show that the RPA predicts Si interstitial and vacancy energies in excellent agreement with experiment. Si self-interstitial diffusion barriers are also in good agreement with experiment, as opposed to previous calculations based on hybrid functionals or range-separated RPA variants.

  • Figure
  • Figure
  • Figure
  • Figure
  • Received 29 April 2014
  • Revised 1 August 2014

DOI:https://doi.org/10.1103/PhysRevB.90.054115

©2014 American Physical Society

Authors & Affiliations

Merzuk Kaltak, Jiří Klimeš, and Georg Kresse*

  • University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria

  • *georg.kresse@univie.ac.at

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 90, Iss. 5 — 1 August 2014

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×