37 citations · 106 across the 12 of their papers we have counts for
12 papers
Multiscale light-matter dynamics in quantum materials: from electrons to topological superlattices
Taufeq Mohammed Razakh, Thomas Linker, Ye Luo +12
Light-matter dynamics in topological quantum materials enables ultralow-power, ultrafast devices. A challenge is simulating multiple field and particle equations for light, electro…
Catalysis in Extreme Field Environments: The Case of Strongly Ionized Nanoparticle Surfaces
Thomas M. Linker, Ritika Dagar, Alexandra Feinberg +8
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artifici…
Thermal Conductivity Calculation using Homogeneous Non-equilibrium Molecular Dynamics Simulation with Allegro
Kohei Shimamura, Shinnosuke Hattori, Ken-ichi Nomura +2
In this study, we derive the heat flux formula for the Allegro model, one of machine-learning interatomic potentials using the equivariant deep neural network, to calculate lattice…
Tracking Surface Charge Dynamics on Single Nanoparticles
Ritika Dagar, Wenbin Zhang, Philipp Rosenberger +16
Surface charges play a fundamental role in physics and chemistry, particularly in shaping the catalytic properties of nanomaterials. Tracking nanoscale surface charge dynamics rema…
Construction of Machine-Learning Interatomic Potential Under Heat Flux Regularization and Its Application to Power Spectrum Analysis for Silver Chalcogenides
Kohei Shimamura, Koura Akihide, Fuyuki Shimojo
We propose a data-driven approach for constructing machine-learning interatomic potentials (MLIPs) trained under a regularization with the aim of avoiding nonphysical heat flux. Sp…
Computational framework for polymer synthesis to study dielectric properties using polarizable reactive molecular dynamics
Ankit Mishra, Lihua Chen, ZongZe Li +11
The increased energy and power density required in modern electronics poses a challenge for designing new dielectric polymer materials with high energy density while maintaining lo…