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O: Fachverband Oberflächenphysik

O 2: Focus Session: Frontiers of Electronic-Structure Theory – Advances in Time-Dependent and Nonequilibrium Ab Initio Methods I

Monday, March 18, 2024, 10:30–13:00, HE 101

Time-dependent and non-equilibrium phenomena in condensed matter involve a wide and diverse landscape of excitations (excitons, polarons, magnons, polaritons, etc.) and fundamental interaction mechanisms spanning different time and length scales as well as different levels of complexity. There has been enormous progress in the experimental probes of a variety of time-resolved phenomena with high precision, motivating further advancements in the ab initio description of ultrafast phenomena with electronic-structure calculations, explicit quantum dynamics, mixed quantum-classical dynamics methods, and many-body theories. This interdisciplinary Focus Session will cover recent progress in this area, with a primary focus on novel theoretical and computational paradigms for the description of time-dependent and nonequilibrium phenomena in quantum materials.

Organizers: Fabio Caruso (U Kiel), Claudia Draxl (HU Berlin), Reinhard Maurer (U Warwick)

	10:30	O 2.1	Electron-phonon coupling in photoexcited graphene — •Nina Girotto and Dino Novko
	10:45	O 2.2	Ab initio theory of coherent phonons in semimetals — •Christoph Emeis, Yiming Pan, and Fabio Caruso
	11:00	O 2.3	First-principles light-driven molecular dynamics through equivariant neural networks — •Elia Stocco, Christian Carbogno, and Mariana Rossi
	11:15	O 2.4	Anharmonic fingerprints from THz modes of naphtalene crystals enabled by machine-learning — •Paolo Lazzaroni, Shubham Sharma, and Mariana Rossi
	11:30	O 2.5	Electron-phonon interaction in silicon and diamond using Gaussian orbitals — •Gerrit Johannes Mann, Thorsten Deilmann, and Michael Rohlfing
	11:45	O 2.6	Electron-phonon interactions in hybrid inorganic-organic systems from first-principles calculations — •Ignacio Gonzalez Oliva, Sebastian Tillack, Fabio Caruso, Pasquale Pavone, and Claudia Draxl
	12:00	O 2.7	Phonon mediated superconductivity obtained by combining elphbolt and exciting — •Marten Pretorius, Sebastian Tillack, Ignacio Gonzalez Oliva, Pasquale Pavone, Nakib Haider Protik, and Claudia Draxl
	12:15	O 2.8	Phonons in FLEUR employing Density Functional Perturbation Theory: Towards 2D — •Thomas Bornhake, Alexander Neukirchen, Gregor Michalicek, Daniel Wortmann, Gustav Bihlmayer, and Stefan Blügel
	12:30	O 2.9	Light-matter dynamics in full minimal coupling Maxwell-TDDFT for beyond-dipole interactions — •Franco P. Bonafe, Esra Ilke Albar, Heiko Appel, and Angel Rubio
	12:45	O 2.10	Path-integral generalized Langevin dynamics: quantum nuclei with position-dependent friction — •George Trenins, Paolo Lazzaroni, Yair Litman, and Mariana Rossi