6 papers
Predicting electron-phonon coupling and electronic transport at the moiré scale in twisted bilayer graphene
David J. Abramovitch, Marco Bernardi
First-principles calculations can accurately describe electron-phonon (e-ph) interactions and electronic transport in a wide range of materials, but are currently limited to unit c…
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…
Magnon-phonon interactions from first principles
Khoa B. Le, Ali Esquembre-Kucukalic, Hsiao-Yi Chen +6
Modeling spin-wave (magnon) dynamics in novel materials is important to advance spintronics and spin-based quantum technologies. The interactions between magnons and lattice vibrat…
Ab initio Maxwell-Bloch Approach for X-Ray Excitations in Two-Dimensional Materials
Joris Sturm, Ivan Maliyov, Dominik Christiansen +3
The combination of Maxwell and X-ray Bloch equations forms an appropriate framework to describe ultrafast time-resolved X-ray experiments on attosecond time scale in crystalline so…
Magnons in chromium trihalides from \emph{ab initio} Bethe-Salpeter equation
Ali Esquembre-KuÄukaliÄ, Khoa B. Le, Alberto GarcÃa-Cristóbal +3
Chromium trihalides (CrX, with ) are layered ferromagnetic materials with rich physics and possible applications. Their structure consists of magnetic Cr atoms…
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…