Regensburg 2025 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 9: Poster
MM 9.71: Poster
Montag, 17. März 2025, 18:30–20:30, P1
Investigation of Lloyd’s formula at finite electronic temperatures — •Christian Maas1,2, Michael Czerner1,2, and Christian Heiliger1,2 — 1Institut für Theoretische Physik, Justus-Liebig-Universität Gießen — 2Center for Materials Research (LaMa), Justus-Liebig-Universität Gießen
In DFT calculations within the Korringa-Kohn-Rostoker (KKR) Green’s function formalism the integrated density of states is analytically given by Lloyd’s formula. Its better l-convergence can be used for a precise determination of the Fermi energy and a charge density normalization. In the past it has been shown that for finite electronic temperatures the calculation of Lloyd’s formula can in principle be done on the same energy mesh that is used for the calculation of the charge density [1]. These calculations require to numerically evaluate the derivative of Lloyd’s formula. We show that it is possible to accurately determine the derivative without using additional energy mesh points. This is done by interpolating Lloyd’s formula with cubic splines which in turn are used to calculate the derivative. We compare the method to calculations without electronic temperatures and show that the spline interpolation does not lead to a significant accuracy lost.
[1] R. Zeller 2005 J. Phys.: Condens. Matter 17 5367, https://dx.doi.org/10.1088/0953-8984/17/35/005
Keywords: DFT; Lloyd's formula; KKR; Korringa Kohn Rostoker