Regensburg 2025 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 37: Correlated Electrons: Poster

TT 37.46: Poster

Wednesday, March 19, 2025, 15:00–18:00, P4

Material Specific Real Frequency LDA+DMFT Calculations of Transition Metals — •Johann Collard, Michelangelo Tagliavini, Kevin Ackermann, Sina Shokri, Aleksanders Zacinskis, Lukas Hellmann, and Maurits W. Haverkort — Institute for Theoretical Physics, Heidelberg University, Philosophenweg 19, 69120, Heidelberg, Germany

3d transition metals exhibit a wide range of intriguing properties. At the same time their accurate theoretical description is challenging task due to the presence of correlated electrons in their open d-shells. Ab-initio approaches, such as LDA+DMFT (Local Density Approximation + Dynamical Mean-Field Theory), have proven successful in capturing many material-specific properties and electron correlation effects. Most existing DMFT algorithms rely on Quantum Monte Carlo simulations, which operate on imaginary frequencies. While effective for static property calculations, these methods require analytical continuation to compute spectral functions, a process that is ill-posed and thus computationally challenging. In this work, we demonstrate how real-frequency DMFT, as implemented in Quanty, can directly compute spectral functions within the LDA+DMFT framework for real materials. This approach avoids the complications of analytical continuation, providing a more straightforward and reliable means of exploring the spectral properties of 3d transition metals.

Keywords: LDA+DMFT; Real frequency; Transition metal; Spectral function; PES