Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 92: Electronic Structure Theory

O 92.8: Vortrag

Freitag, 5. April 2019, 12:15–12:30, H5

Systematic construction of the low-energy effective Hamiltonian from first-principles calculations — •Pilkwang Kim, Ji Hoon Ryoo, and Cheol-Hwan Park — Department of Physics, Seoul National University, Seoul 08826, Korea

Low-energy excitations are generally of primary interest in condensed matter physics. While first-principles methods based on density functional theory are the most reliable option, the computational cost of such methods is usually higher than other methods. On the opposite end, low-energy effective Hamiltonian methods have also been widely used as they require relatively smaller basis sets and lower computational costs. In such methods, there are some parameters that can be tuned to mimic low-energy excitations while taking account of the symmetry of the system. In this presentation, we discuss our systematic approach to construct a low-energy effective Hamiltonian that describes the electronic structure obtained from first-principles calculations. We demonstrate our method by applying it to real materials of interest.