275 citations · 707 across the 19 of their papers we have counts for
19 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…
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…
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…
Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials
Penghua Ying, Wenjiang Zhou, Lucas Svensson +10
Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance o…
Optical line shapes of color centers in solids from classical autocorrelation functions
Christopher Linderälv, Nicklas Österbacka, Julia Wiktor +1
Color centers play key roles in applications, including, e.g., solid state lighting and quantum information technology, for which the coupling between their optical and vibrational…
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
Jakub Fojt, Paul Erhart, Christian Schäfer
Plasmonic excitations decay within femtoseconds, leaving non-thermal (often referred to as "hot") charge carriers behind that can be injected into molecular structures to trigger c…
Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites
Erik Fransson, Julia Wiktor, Paul Erhart
Two-dimensional (2D) halide perovskites (HPs) are promising materials for various optoelectronic applications, yet a comprehensive understanding of their dynamics is still elusive.…
Construction and sampling of alloy cluster expansions -- A tutorial
Pernilla Ekborg-Tanner, Petter Rosander, Erik Fransson +1
Crystalline alloys and related mixed systems make up a large family of materials with high tunability which have been proposed as the solution to a large number of energy related m…
Investigating the missing wedge problem in small-angle x-ray scattering tensor tomography across real and reciprocal space
Leonard C. Nielsen, Torne Tänzer, Irene Rodriguez-Fernandez +2
Small-angle scattering tensor tomography is a technique for studying anisotropic nanostructures of millimeter-sized samples in a volume-resolved manner. It requires the acquisition…
Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning
Viktor Martvall, Henrik Klein Moberg, Athanasios Theodoridis +6
The ability to rapidly detect hydrogen gas upon occurrence of a leak is critical for the safe large-scale implementation of hydrogen (energy) technologies. However, to date, no tec…
Phonon-bottleneck enhanced exciton emission in 2D perovskites
Joshua J. P. Thompson, Mateusz Dyksik, Paulina Peksa +8
Layered halide perovskites exhibit remarkable optoelectronic properties and technological promise, driven by strongly bound excitons. The interplay of spin-orbit and exchange coupl…
Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
Nan Xu, Petter Rosander, Christian Schäfer +7
Infrared and Raman spectroscopy are widely used for the characterization of gases, liquids, and solids, as the spectra contain a wealth of information concerning in particular the…
Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying
Jakub Fojt, Tuomas P. Rossi, Priyank V. Kumar +1
Alloyed metal nanoparticles are a promising platform for plasmonically enabled hot-carrier generation, which can be used to drive photochemical reactions. Although the non-plasmoni…
Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics
Christian Schäfer, Jakub Fojt, Eric Lindgren +1
Altering chemical reactivity and material structure in confined optical environments is on the rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusi…
General-purpose machine-learned potential for 16 elemental metals and their alloys
Keke Song, Rui Zhao, Jiahui Liu +25
Machine-learned potentials (MLPs) have exhibited remarkable accuracy, yet the lack of general-purpose MLPs for a broad spectrum of elements and their alloys limits their applicabil…
Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: The impact of point defects in MoS and WS monolayers
Srinivisan Mahendran, Jesús Carrete, Andreas Isacsson +2
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the ant…
Understanding correlations in BaZrO3:Structure and dynamics on the nano-scale
Erik Fransson, Petter Rosander, Paul Erhart +1
Barium zirconate BaZrO3 is one of few perovskites that is claimed to retain an average cubic structure down to 0K at ambient pressure, while being energetically very close to a tet…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…