Regensburg 2025 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 17: Development of Calculation Methods

Wednesday, March 19, 2025, 10:15–12:45, H22

Machine Learning, DFT

	10:15	MM 17.1	Premature Convergence, It’s Nothing to be Embarrassed About: Solving Performance Issues with Swarm-Based Global Optimization to Generate Pt Nanoparticle Ensembles — •Julian Holland, Malgorzata Makos, Difan Zhang, Mal-Soon Lee, Roger Rousseau, Chris-Kriton Skylaris, and Vanda Glezakou
	10:30	MM 17.2	Charge Equilibration in Machine Learning Potentials — •Martin Vondrak, Johannes Margraf, and Karsten Reuter
	10:45	MM 17.3	Development of on-the-fly kinetic Monte Carlo framework with neural network potentials for surface chemistry — •Tomoko Yokaichiya, Tatsushi Ikeda, Koki Muraoka, and Akira Nakayama
	11:00	MM 17.4	DECAF: An Open Source Local Atomic Environment Classifier — •King Chun Lai, Sebastian Matera, Christoph Scheurer, and Karsten Reuter
	11:15	MM 17.5	Accurate TDDFT Excited-State Spectra Across the Full Spectral Range — •Matthias Kick and Troy Van Voorhis
	11:30		15 min. break
	11:45	MM 17.6	Beyond-DFT Machine-Learning Interatomic Potentials and Applications to Covalent-Organic Frameworks — •Yuji Ikeda, Axel Forslund, and Blazej Grabowski
	12:00	MM 17.7	Performance and limits of finite-temperature DFT for SiO2 — •Axel Forslund, Jong Hyun Jung, Blazej Grabowski, and Yuji Ikeda
	12:15	MM 17.8	DSKO: Dancing through DFTB Parametrization — •Artem Samtsevych, Yihua Song, Christoph Scheurer, Karsten Reuter, and Chiara Panosetti
	12:30	MM 17.9	A Fundamental Study of Slater-Koster Tables in Density Functional Tight-binding within Trial Nickel Oxides Systems — •Yihua Song, Artem Samtsevich, Christoph Scheurer, Karsten Reuter, and Chiara Panosetti