First-principles calculations of the electronic structure 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 a two-site Hubbard model, several molecules and the negatively charged nitrogen-vacancy defect in diamond, and obtain good agreement with experiment and other high-level theories.

5 pages

References in corpus (5)

• Universal dynamical decoupling of a single solid-state spin from a spin bath
• Coupling of excitons and defect states in boron-nitride nanostructures
• Optical excitations in organic molecules, clusters and defects studied by first-principles Green's function methods
• Enhanced Static Approximation to the Electron Self-Energy Operator for Efficient Calculation of Quasiparticle Energies
• The many-body Green function of degenerate systems

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