Berlin 2018 – wissenschaftliches Programm

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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 44.3: Vortrag

Mittwoch, 14. März 2018, 11:15–11:30, HL 001

Ground-State Quantum-Electrodynamical Density-Functional Theory — •Michael Ruggenthaler — Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany

In this talk I present a density-functional reformulation of correlated matter-photon problems subject to general external electromagnetic fields and charge currents [1]. I first show that for static minimally-coupled matter-photon systems an external electromagnetic field is equivalent to an external charge current. I employ this to show that scalar external potentials and transversal external charge currents are in a one-to-one correspondence to the expectation values of the charge density and the vector-potential of the correlated matter-photon ground state. This allows to establish a Maxwell-Kohn-Sham approach, where in conjunction with the usual single-particle Kohn-Sham equations a classical Maxwell equation has to be solved in order to capture the correlation induced by the transversal photon field. In the magnetic mean-field limit this reduces to a current-density-functional theory that does not suffer from non-uniqueness problems and if furthermore the magnetic field is zero recovers standard density-functional theory.

[1] "Ground-State Quantum-Electrodynamical Density-Functional Theory", M. Ruggenthaler, arXiv:1509.01417 (2017).