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

作者：Caruso F^*; Rinke P; Ren X; Scheffler M; Rubio A

来源：Physical Review B, 2012, 86(8): 081102.

DOI：10.1103/PhysRevB.86.081102

GW calculations with a fully self-consistent Green%26apos;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%26apos;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.

• 出版日期2012-8-14