Unified description of ground and excited states of finite systems: The self-consistent GW approach
Year: 2012
Type: article
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 ground- and excited-state properties of interacting many-body systems. We show that for closed-shell systems self-consistent $GW$ 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 ${G}_{0}{W}_{0}$ 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.
Source: Physical Review B
Authors: F. Caruso, P. Rinke, X. Ren, M. Scheffler, A. Rubio
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W1969523854