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O: Fachverband Oberflächenphysik

O 42: Focus Session: Frontiers of Electronic-Structure Theory – Advances in Time-Dependent and Nonequilibrium Ab Initio Methods III

O 42.4: Talk

Wednesday, March 20, 2024, 11:15–11:30, HE 101

Mott Metal-Insulator Transition from Steady-State Density Functional Theory — •Stefan Kurth^1,2,3, David Jacob^1,2, and Gianluca Stefanucci^4,5 — ¹Univ. of the Basque Country UPV/EHU, San Sebastian, Spain — ²IKERBASQUE, Basque Foundation for Science, Bilbao, Spain — ³Donostia International Physics Center DIPC, San Sebastian, Spain — ⁴Univ. of Rome Tor Vergata, Rome, Italy — ⁵INFN, Section Rome Tor Vergata, Rome, Italy

We present a computationally efficient method to obtain the spectral function of bulk systems in the framework of steady-state density functional theory (i-DFT) using an idealized scanning tunneling microscope (STM) setup. We calculate the current through the STM tip and then extract the spectral function from the finite-bias differential conductance. The fictitious noninteracting system of i-DFT features an exchange-correlation (xc) contribution to the bias which guarantees the same current as in the true interacting system. Exact properties of the xc bias are established using Fermi-liquid theory and subsequently implemented to construct approximations for the Hubbard model. We show for two different lattice structures that the Mott metal-insulator transition is captured by i-DFT.

Keywords: density functional theory; many-body spectral function; Mott metal-insulator transition