3 papers
cond-mat.mtrl-sci2025
Efficient GPU Parallelization of Electronic Transport and Nonequilibrium Dynamics from Electron-Phonon Interactions in the Perturbo Code
Shiyu Peng, Donnie Pinkston, Jia Yao +3
The Boltzmann transport equation (BTE) with electron-phonon (e-ph) interactions computed from first principles is widely used to study electronic transport and nonequilibrium dynam…
cond-mat.mtrl-sci2025
Tensor Learning and Compression of N-phonon Interactions
Yao Luo, Dhruv Mangtani, Shiyu Peng +3
Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials. These interactions are described by n-th order interatomic force constants…
cond-mat.mtrl-sci2024
Advancing Simulations of Coupled Electron and Phonon Nonequilibrium Dynamics Using Adaptive and Multirate Time Integration
Jia Yao, Ivan Maliyov, David J. Gardner +2
Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in conj…