Dresden 2020 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 15: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions I (joint session O/CPP/DS/HL)

Montag, 16. März 2020, 10:30–12:45, GER 38

Electronic-structure calculations from first principles have become an indispensable and ubiquitous tool in materials modeling, design, and discovery. One of the outstanding challenges in this area is to study materials at finite temperature, in order to achieve a more realistic description of materials properties and to enable direct comparison with experimental data. To address this challenge it will be necessary to move beyond the static-ions approximation, and to devise systematic approaches for incorporating the effects of electron-phonon coupling, phonon-phonon interactions, and phonon-assisted quantum processes in state-of-the-art electronic-structure methods. The invited lectures will cover recent progress in the broad area of electron-phonon physics from the point of view of first-principles calculations. More generally, the symposium will also cover other areas of first-principles computational materials science (basic methods and applications).

Claudia Draxl (Humboldt-Universität zu Berlin, Germany), Feliciano Giustino (University of Texas at Austin, USA), Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany)

	10:30	CPP 15.1	Hauptvortrag: Predominance of non-adiabatic effects in zero-point renormalization of electronic energies. — •Xavier Gonze, Anna Miglio, Véronique Brousseau-Couture, Gabriel Antonius, Yang-Hao Chan, Steven Louie, Giantomassi Matteo, and Michel Côté
	11:00	CPP 15.2	A generalized first-principles formalism for the electron-phonon renormalization of electronic energy eigenvalues — •Jae-Mo Lihm and Cheol-Hwan Park
	11:15	CPP 15.3	Electron-phonon interactions beyond the Born-Oppenheimer approximation in Kohn Sham theory — •Nikitas Gidopoulos
	11:30	CPP 15.4	Renormalized second-order perturbation theory for the band gap and single-particle excitations of solids — •Maria Dragoumi, Sergey V. Levchenko, Igor Ying Zhang, and Matthias Scheffler
	11:45	CPP 15.5	Band structure of semiconductors and insulators from Koopmans-compliant functionals — •Riccardo De Gennaro, Nicola Colonna, and Nicola Marzari
	12:00	CPP 15.6	Dynamical vertex corrections beyond GW from time-dependent density-functional theory — •Georg S. Michelitsch, Lucia Reining, and Matteo Gatti
	12:15	CPP 15.7	Large-scale benchmark of exchange-correlation functionals for the determination of electronic band gaps of solids — •Pedro Borlido, Thorsten Aull, Ahmad Huran, Fabien Tran, Miguel Marques, and Silvana Botti
	12:30	CPP 15.8	Assessment of Approximate Methods for Anharmonic Free Energies — •Venkat Kapil, Edgar Engel, Mariana Rossi, and Michele Ceriotti