1202.3547 (Fabio Caruso et al.)

Unified description of ground and excited states of finite systems: the
self-consistent GW approach    [PDF]

Fabio Caruso, Patrick Rinke, Xinguo Ren, Matthias Scheffler, Angel Rubio

$GW$ calculations with fully self-consistent $G$ and $W$ -- based on the
iterative solution of the Dyson equation -- provide an approach for
consistently describing ground and excited states on the same quantum
mechanical level. We show that for the systems considered here self-consistent
$GW$ reaches the same final Green function regardless of the initial reference
state. Self-consistency systematically improves ionization energies and total
energies of closed shell systems compared to $G_{\rm 0}W_{\rm 0}$ 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.

View original: http://arxiv.org/abs/1202.3547