3 papers
physics.chem-ph2026
An Efficient On-the-Fly Nonadiabatic Coupling Framework Integrated into CP2K
Xiaoke He, Hsiao-Yi Tsai, Ziwei Chai +3
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its applicati…
cond-mat.mtrl-sci2026
Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles
Ao Wang, Junwen Yin, Félix Antoine Goudreault +3
Understanding electrical resistivity in metals remains a central challenge in quantifying charge transport at finite temperature. Current first-principles calculations based on the…
cond-mat.mtrl-sci2025
Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr perovskite
Junwen Yin, Olle Hellman, Samuel Poncé
Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall efficiency.…