4 papers
Bayesian Optimization for Practical H2 Sensors: Inverse Design of Pd-based Plasmonic Metasurfaces
Pernilla Ekborg-Tanner, Athanasios Theodoridis, Joachim Fritzsche +3
Hydrogen detection is becoming increasingly important as its use grows across energy and industrial systems. Optical sensing platforms based on palladium (Pd) nanoparticles are att…
rhodent: A Python package for analyzing real-time TDDFT response
Jakub Fojt, Tuomas P. Rossi, Paul Erhart
Real-time time-dependent density functional theory (rt-TDDFT) is a well-established method for studying the dynamic response of matter in the femtosecond or optical range. In this…
Octahedral tilt-driven phase transitions in BaZrS chalcogenide perovskite
Prakriti Kayastha, Erik Fransson, Paul Erhart +1
Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric applications. BaZrS is the most studied member of this family due to its superior…
Probing Glass Formation in Perylene Derivatives via Atomic Scale Simulations and Bayesian Regression
Eric Lindgren, Jan Swensson, Christian Müller +1
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. G…