Unified description of ground and excited states of finite systems: The self-consistent GW approach
By F. Caruso, Patrick Rinke, Xinguo Ren, Matthias Scheffler, Á. Rubio. 2012
153 citations recorded by the source corpus.
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.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Physical and Theoretical Chemistry
View Paper: https://www.semanticscholar.org/paper/7b84899ef9ab662fe8f4267b9e47614a0b661df4
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In Atomic and Molecular Physics, and Optics
In Electrical and Electronic Engineering
In Physical and Theoretical Chemistry
Citations in the corpus
- GW method and Bethe–Salpeter equation for calculating electronic excitations (2016, result): “in 2012 and got a conflicting conclusion.(66) They argued that full scGW improves IP systematically compared to G0W0-HF.”