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Regensburg 2022 – scientific programme

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O: Fachverband Oberflächenphysik

O 58: Poster Wednesday: New Methods and Developments, Frontiers of Electronic Structure Theory

Wednesday, September 7, 2022, 18:00–20:00, P4

18:00 O 58.1 Fully Atomistic Modelling of Tip-enhanced Raman Spectra from First Principles — •Yair Litman, Franco Bonafe, Alaa Akkoush, Heiko Appel, and Mariana Rossi
18:00 O 58.2 Deep learning based signal processing for touch-sensitive surfaces — •Jakob Elsner, Viktor Fairuschin, and Thorsten Uphues
18:00 O 58.3 Enhanced Sampling of Surface Reactions Using Boltzmann Generators — •David Hering, Johannes T. Margraf, and Karsten Reuter
18:00 O 58.4 theoretical and experimental investigation of Fe and Ni-TCNQ on graphene — •azin shahsavar, zdeněk jakub, anna kurowská, jakub planer, ondrej herich, lenka černá, lukáš kormoš, pavel procházka, and jan čechal
18:00 O 58.5 Assessment of Structural Descriptors for the Construction of High-Dimensional Neural Network Potentials — •Moritz R. Schäfer, Jonas Finkler, Stefan Goedecker, and Jörg Behler
18:00 O 58.6 Fortnet, a software package for training Behler-Parrinello neural networks — •Tammo van der Heide, Jolla Kullgren, Peter Broqvist, Vladimir Bačić, Thomas Frauenheim, and Bálint Aradi
18:00 O 58.7 Machine learning enhanced DFTB method for periodic systems — •Wenbo Sun, Guozheng Fan, Tammo van der Heide, Adam McSloy, Thomas Frauenheim, and Bálint Aradi
18:00 O 58.8 Electronic properties of Density Functional Tight Binding by Machine Learning — •Guozheng Fan, Adam McSloy, Balint Aradi, Chi-Yung Yam, and Thomas Frauenheim
18:00 O 58.9 Unsupervised regression-based measures for applications on atomistic features — •Alexander Goscinski, Guillaume Fraux, Giulio Imbalzano, Félix Musil, Sergey Pozdnyakow, and Michele Ceriotti
18:00 O 58.10 Accelerating plane-wave-based ab initio molecular dynamics by optimization of Fast-Fourier transforms for modern HPC architectures — •Christian Ritterhoff, Tobias Klöffel, Sagarmoy Mandal, and Bernd Meyer
18:00 O 58.11 Surface tension measurement of pure water in vacuum — •Paul T. P. Ryan, Jiri Pavelec, Jan Balajka, Michael Schmid, and Ulrike Diebold
18:00 O 58.12 Home-Built UHV Suitcase — •Luca Lezuo, Lucie Dockalová, Gareth Parkinson, Ulrike Diebold, and Jiri Pavelec
18:00 O 58.13 Wettability investigation of microscale water droplets on silicon substrate using atomic force microscopy — •Mohammadali Hormozi, Marvin Hoffer, Pauline Brumm, and Regine von Klitzing
18:00 O 58.14 High-frequency shot-noise STM to study correlated electron systems — •Maialen Ortego Larrazabal, Jiasen Niu, Koen M Bastiaans, Jianfeng Ge, Tjerk Benschop, Milan P Allan, and Ingmar Swart
18:00 O 58.15 Optimization of a Simple Electrospray Deposition Device — •Ken Kolar, Miriam Meyer, Henrik Siboni, Christophe Nacci, Grant Simpson, and Leonhard Grill
18:00 O 58.16 Improving the transferability of high-dimensional neural network potentials by low-order terms — •Alea Miako Tokita and Jörg Behler
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