5 Scientific Highlight of the Month

We report on selected activities that took place at the 2013 Spring Meeting of the German Physical Society (DPG) in Regensburg, including the focused sessions and symposium on “Frontiers of Electronic Structure Theory”, the Volker Heine Young Investigator award to Michele Ceriotti, the activities of ETSF (the European Theoretical Spectroscopic Facility), the plenary talk of Olle Eriksson, and anything else that caught the fancy of the group members. 1 “Frontiers of Electronic Structure” Sessions and Symposium Together with Matthias Scheffler (FHI Berlin) and Ralf Drautz (ICAMS Bochum), we organized seven focused sessions on “Frontiers of Electronic Structure Theory” (supported by the Surface Science division, and in addition by the Semiconductor and Low Temperature divisions) together with a final Friday morning Symposium on “Frontiers of Electronic Structure Theory: Discovery of Novel Functional Materials” (supported, in addition, by the divisions of Thin Films, Magnetism, and Metals and Materials). This activity encompassed 10 invited talks, 64 contributed talks, and 5 invited talks from the speakers that had been selected by Psi-k for the Volker Heine Young Investigator Award. A chronological summary of the 10 invited talks and of the Volker Heine session is presented here first. Jörg Neugebauer (Max-Planck-Institut für Eisenforschung, Düsseldorf): Fully abinitio determination of free energies: Basis for high-throughput approaches in materials design. Jörg reported their results on calculating partition functions and heat capacities fully from firstprinciples, using a combination of LDA or GGA calculations to determine phonon frequencies and quasi-harmonic contributions to the vibrational free energies, plus electronic, magnetic and anharmonic contributions, and applying it to metals, with of course a focus on iron and iron alloys (see Psi-k Highlight 105 for an introduction on the topic). Magnetic excitations were included calculating a spin Hamiltonian based on the Heisenberg model, with 30-or-more neighbors, and shown to reproduce correctly experimental magnon dispersions. Three techniques were used to solve the problem Classical Monte Carlo (that was