Metastable states of finite lifetime appear, for instance, when molecules are attached to surfaces. In these examples, a metastable state might correlate to the ground or to an excited molecular state. These resonances can be described as stationary states of certain non-Hermitian Hamiltonians that contain complex potentials. Another area where non-Hermitian Hamiltonians are useful is electron transport where electrons are transferred from one region to another. For both of these examples (metastable states and electron transport) we employ non-Hermitian Hamiltonians, containing complex source and sink potentials, as the starting point for the electronic structure calculations. The source and sink potentials generate or absorb an electron current, respectively. We show how to integrate the non-Hermitian Hamiltonians into methods ranging from Hückel to Kohn-Sham density functional theory. We also provide various applications of the methods to describe electron transport and metastable states.

Electronic structure theories employing complex potentials to describe electron transport and metastable states

251st National Meeting (2016)

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