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

MPS-Authors
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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;

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e081102.pdf
(Publisher version), 463KB

1202.3547v2.pdf
(Preprint), 513KB

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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: https://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.