1 citations · 1 across the 2 of their papers we have counts for
4 papers
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…