English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Beyond the GW approximation: A second-order screened exchange correction

MPS-Authors
/persons/resource/persons21998

Ren,  Xinguo
Theory, Fritz Haber Institute, Max Planck Society;
Key Laboratory of Quantum Information, University of Science and Technology of China;
Synergistic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China;

/persons/resource/persons21420

Caruso,  Fabio
Theory, Fritz Haber Institute, Max Planck Society;
Department of Materials, University of Oxford;

/persons/resource/persons22064

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22010

Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;
COMP/Department of Applied Physics, Aalto University;

External Resource
No external resources are shared
Fulltext (public)

PhysRevB.92.081104.pdf
(Publisher version), 845KB

Supplementary Material (public)
There is no public supplementary material available
Citation

Ren, X., Marom, N., Caruso, F., Scheffler, M., & Rinke, P. (2015). Beyond the GW approximation: A second-order screened exchange correction. Physical Review B, 92(8): 081104(R). doi:10.1103/PhysRevB.92.081104.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0028-3F0B-C
Abstract
Motivated by the recently developed renormalized second-order perturbation theory for ground-state energy calculations, we propose a second-order screened exchange correction (SOSEX) to the GW self-energy. This correction follows the spirit of the SOSEX correction to the random-phase approximation for the electron correlation energy and can be clearly represented in terms of Feynman diagrams. We benchmark the performance of the perturbative G0W0+SOSEX scheme for a set of molecular systems, including the G2 test set from quantum chemistry as well as benzene and tetracyanoethylene. We find that G0W0+SOSEX improves over G0W0 for the energy levels of the highest occupied and lowest unoccupied molecular orbitals. In addition, it can resolve some of the difficulties encountered by the GW method for relative energy positions as exemplified by benzene where the energy spacing between certain valence orbitals is severely underestimated.