Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 50: Frontiers of Electronic Structure Theory: Focus on Artificial Intelligence Applied to Real Materials 2

O 50.6: Vortrag

Mittwoch, 7. September 2022, 16:15–16:30, S054

Mott Metal-Insulator Transition from Steady-State Density Functional Theory — •David Jacob^1,2, Gianluca Stefanucci³, and Stefan Kurth^1,2,4 — ¹Universidad del País Vasco UPV/EHU, San Sebastian, Spain — ²Ikerbasque Foundation, Bilbao, Spain — ³Università di Roma Tor Vergata, Rome, Italy — ⁴Donostia International Physics Center, San Sebastian, Spain

We present a computationally efficient method to obtain many-body spectral functions of bulk systems in a density functional theory framework [1]. To this end we generalize a recently developed method for computing many-body spectral functions of nanoscale systems [2], based on steady-state density functional theory (i-DFT) and using an idealized scanning tunneling microscope (STM) setup, to the case of bulk systems. In this setup the spectral function can be obtained from the finite-bias differential conductance of the current through the STM tip. 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 our method captures the Mott metal-insulator transition.

References: [1] D. Jacob, S. Kurth, G. Stefanucci, Phys. Rev. Lett. 125, 216401 (2020); [2] D. Jacob and S. Kurth, Nano Lett. 18, 2086 (2018).