Nano Letters
Nano Letters
5 years ago

Many-Body Spectral Functions from Steady State Density Functional Theory

Many-Body Spectral Functions from Steady State Density Functional Theory
David Jacob, Stefan Kurth
We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal scanning tunneling microscope (STM) setup and employ the recently proposed steady-state DFT formalism (i-DFT) which allows one to calculate the steady current through a nanoscopic region coupled to two biased electrodes. In our setup, one of the electrodes serves as a probe (“STM tip”), which is weakly coupled to the system we want to measure. In the ideal STM limit of vanishing coupling to the tip, the system is restored to quasi-equilibrium and the normalized differential conductance yields the exact equilibrium many-body spectral function. Calculating this quantity from i-DFT, we derive an exact relation expressing the interacting spectral function in terms of the Kohn–Sham one. As illustrative examples, we apply our scheme to calculate the spectral functions of two nontrivial model systems, namely the single Anderson impurity model and the Constant Interaction Model.

Publisher URL: http://dx.doi.org/10.1021/acs.nanolett.8b00255

DOI: 10.1021/acs.nanolett.8b00255

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