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Untangling the Raman spectrum of cubic and tetragonal BaZrO
Petter Rosander, Erik Fransson, Nicklas Ãsterbacka +2
Raman spectroscopy is a widely used experimental technique to study the vibrational properties of solids. Atomic scale simulations can be used to predict such spectra, but trustwor…
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…
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…
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.…