477 citations · 4.6k across the 66 of their papers we have counts for
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Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites
Erik Fransson, Petter Rosander, Fredrik Eriksson +3
The soft modes associated with continuous-order phase transitions are associated with strong anharmonicity. This leads to the overdamped limit where the phonon quasi-particle pictu…
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations
Zheyong Fan, Yanzhou Wang, Penghua Ying +17
We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys. Rev. B 104, 104309 (2…
Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment
Jakub Fojt, Tuomas P Rossi, Paul Erhart
While direct hot-carrier transfer can increase photo-catalytic activity, it is difficult to discern experimentally and competes with several other mechanisms. To shed light on thes…
The moiré potential in twisted transition metal dichalcogenide bilayers
Christopher Linderälv, Joakim Hagel, Samuel Brem +2
Moiré superlattices serve as a playground for emerging phenomena, such as localization of band states, superconductivity, and localization of excitons. These superlattices are larg…
High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment
Christopher Linderälv, J. Magnus Rahm, Paul Erhart
Alloying offers a way to tune many of the properties of the transition metal dichalcogenide (TMD) monolayers. While these systems in many cases have been thoroughly investigated pr…
Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen
Pernilla Ekborg-Tanner, J. Magnus Rahm, Victor Rosendal +4
Pd nanoalloys show great potential as hysteresis-free, reliable hydrogen sensors. Here, a multi-scale modeling approach is employed to determine optimal conditions for optical hydr…