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

Physical Review B 86, 081102R (2012)

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

F. Caruso, P. Rinke, X. Ren, M. Scheffler, A. Rubio

Fully self-consistent GW calculations – 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’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.

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Doi
http://dx.doi.org/10.1103/PhysRevB.86.081102
arxiv
http://arxiv.org/abs/1202.3547

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