First-Principles Calculations of Quasiparticle Excitations of Open-Shell Condensed Matter Systems

Abstract

We develop a Green’s function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self energy and, in particular, its poles. We achieve this by constructing the self energy from appropriately chosen mean-field theories on a fine frequency grid. We apply our method to the nitrogen dioxide molecule and the negatively charged nitrogen-vacancy defect in diamond, and obtain good agreement with experiment and other high-level theories.

Publication
Physical Review Letters 109, 036406 (2012).
Date
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