English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Unified description of ground and excited states of finite systems: The self-consistent GW approach

MPS-Authors
/persons/resource/persons21420

Caruso,  Fabio
Theory, Fritz Haber Institute, Max Planck Society;
European Theoretical Spectroscopy Facility;

/persons/resource/persons22010

Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;
European Theoretical Spectroscopy Facility;

/persons/resource/persons21998

Ren,  Xinguo
Theory, Fritz Haber Institute, Max Planck Society;
European Theoretical Spectroscopy Facility;

/persons/resource/persons22064

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;
European Theoretical Spectroscopy Facility;

/persons/resource/persons22028

Rubio,  Angel
Theory, Fritz Haber Institute, Max Planck Society;
European Theoretical Spectroscopy Facility;
Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Universidad del Pa´ıs Vasco, CFM CSIC-UPV/EHU-MPC and DIPC;

External Ressource
No external resources are shared
Fulltext (public)

e081102.pdf
(Publisher version), 463KB

1202.3547v2.pdf
(Preprint), 513KB

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

Caruso, F., Rinke, P., Ren, X., Scheffler, M., & Rubio, A. (2012). Unified description of ground and excited states of finite systems: The self-consistent GW approach. Physical Review B, 86(8): 081102(R). doi:10.1103/PhysRevB.86.081102.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0010-1112-5
Abstract
GW calculations with a fully self-consistent Green’s function G and screened interaction W—based on the iterative solution of the Dyson equation—provide a consistent framework for the description of groundand excited-state properties of interacting many-body systems. We show that for closed-shell systems selfconsistent GW reaches the same final Green’s function regardless of the initial reference state. Self-consistency systematically improves ionization energies and total energies of closed-shell systems compared to G0W0 based on Hartree-Fock and (semi)local density-functional theory. These improvements also translate to the electron density, as exemplified by an improved description of dipole moments, and permit us to assess the quality of ground-state properties such as bond lengths and vibrational frequencies.