Berlin 2018 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 44: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials IV (joint session O/MM/DS/TT/CPP)

CPP 44.8: Talk

Wednesday, March 14, 2018, 12:30–12:45, HL 001

The Kerker Preconditioner for FLAPW Methods with Charge Density Mixing — •Miriam Hinzen, Edoardo Di Napoli, Daniel Wortmann, and Stefan Blügel — Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

In metallic systems of larger size the self-consistent field convergence of electronic structure calculations is often slowed down substantially due to charge sloshing: close to the Fermi level, little change in energy can cause large fluctuations in charge density. Mathematically speaking, the problem is ill-conditioned. For plane-wave methods the Kerker preconditioner effectively solved this problem, but for many other electronic structure methods, in particular all-electron methods as the FLAPW or KKR methods, a real-space formulation would be needed. We developed a formulation of the Kerker preconditioner for FLAPW methods with charge density mixing, implemented in FLEUR [1]. Numerical experiments show an enormous reduction of the number of iterations needed for convergence; even more importantly, the SCF convergence has become independent of the system size.
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