Making the random phase approximation to electronic correlation accurate

Andreas Grüneis (Corresponding author), Martijn Marsman, Judith Harl, Laurids Schimka, Georg Kresse

Publications: Contribution to journalArticlePeer Reviewed

Abstract

We show that the inclusion of second-order screened exchange to the random phase approximation allows for an accurate description of electronic correlation in atoms and solids clearly surpassing the random phase approximation, but not yet approaching chemical accuracy. From a fundamental point of view, the method is self-correlation free for one-electron systems. From a practical point of view, the approach yields correlation energies for atoms, as well as for the jellium electron gas within a few kcal/mol of exact values, atomization energies within typically 2–3 kcal/mol of experiment, and excellent lattice constants for ionic and covalently bonded solids (0.2% error). The computational complexity is only O(N5), comparable to canonical second-order Møller–Plesset perturbation theory, which should allow for routine calculations on many systems.
Original languageEnglish
Article number154115
Number of pages5
JournalJournal of Chemical Physics
Volume131
Issue number15
DOIs
Publication statusPublished - 2009

Austrian Fields of Science 2012

  • 103009 Solid state physics
  • 103015 Condensed matter
  • 103025 Quantum mechanics
  • 103036 Theoretical physics

Cite this