Dresden 2026 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 41: Development of Calculation Methods II
MM 41.6: Vortrag
Freitag, 13. März 2026, 11:45–12:00, SCH/A251
Tessellation-free full charge density method for atom-centered basis sets — •Franco Moitzi1, Andrei V. Ruban2,3, Vsevolod I. Razumovskiy1, and Oleg E. Peil2 — 1Christian Doppler Laboratory for Digital material design guidelines for mitigation of alloy embrittlement, Materials Center Leoben Forschung GmbH, Vordernberger Straße 12, A-8700 Leoben, Austria — 2Materials Center Leoben Forschung GmbH, Vordernberger Straße 12, A-8700 Leoben, Austria — 3Department of Materials Science and Engineering, Royal Institute of Technology, 10044 Stockholm, Sweden
Accurate Poisson solvers are essential for reliable total energies and forces in Density Functional Theory (DFT) calculations. Atom-centered basis methods, such as Korringa-Kohn-Rostoker methods, often rely on Voronoi tessellations to decompose space, which complicate Poisson solutions in the interstitial region due to the high l-cutoffs required for the nearly flat charge there and the boundary discontinuities, leading to numerical instabilities as atoms move. We introduce a tessellation-free method that avoids these issues by decomposing the charge into non-overlapping atomic spheres and an interstitial region.
Following Andersen et al., the interstitial charge is expanded in screened spherical waves—Helmholtz-equation solutions with special boundary conditions—and smoothly extended from the atomic spheres, allowing the Poisson equation to be solved analytically. Their analytical properties allow accurate evaluation of the Hartree potential, electrostatic, and exchange-correlation energies, enabling precise and efficient DFT calculations with atom-centered basis sets.
Keywords: Density Functional Theory; Green's functions; Korringa–Kohn–Rostoker method; Electrostatics