58 research outputs found
Generalized self-energy embedding theory
Ab initio quantum chemistry calculations for systems with large active spaces
are notoriously difficult and cannot be successfully tackled by standard
methods. In this letter, we generalize a Green's function QM/QM embedding
method called self-energy embedding theory (SEET) that has the potential to be
successfully employed to treat large active spaces. In generalized SEET, active
orbitals are grouped into intersecting groups of few orbitals allowing us to
perform multiple parallel calculations yielding results comparable to the full
active space treatment. We examine generalized SEET on a series of examples and
discuss a hierarchy of systematically improvable approximations
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