In this talk we discuss an embedding method developed by us that can lead to size-consistency and molecular subsystems with fractional occupation numbers. Our theory is based on additive Hamiltonians and a coupling operator that induces transfer of energy and charge among fragments. The theoretical formulation offers computational pathways to the determination of ground-state properties and their time-depedent behavior. For instance, variable occupation numbers of the molecular fragments can be extracted from unitary propagation of an auxiliary wave function that is driven by a time-dependent, local coupling operator, which is discussed in this talk along with future applications.

Locally coupled open subsystems and their application to the computation of ground-state and time-dependent electronic properties

2019 Spring National Meeting

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