284 citations · 347 across the 11 of their papers we have counts for
12 papers
Strain-Tunable Spin Relaxation in Germanium from First Principles
Lauren A. Tan, Shaelyn Iyer, Ivan Maliyov +2
Germanium is a leading platform for semiconductor spin qubits and spintronics. Yet its electron and hole spin dynamics remain understood primarily through phenomenological models.…
20 Second Parity Lifetime in an InAs--Pb Tetron Device
Morteza Aghaee, Zulfi Alam, Mariusz Andrzejczuk +162
A central promise of topological quantum computing is that increasing the excitation gap improves device performance significantly. Here, we experimentally validate this principle…
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…
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…
Uncertainty Quantification for Misspecified Machine Learned Interatomic Potentials
Danny Perez, Aparna P. A. Subramanyam, Ivan Maliyov +1
The use of high-dimensional regression techniques from machine learning has significantly improved the quantitative accuracy of interatomic potentials. Atomic simulations can now p…
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…
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…
Exploring parameter dependence of atomic minima with implicit differentiation
Ivan Maliyov, Petr Grigorev, Thomas D Swinburne
Interatomic potentials are essential to go beyond ab initio size limitations, but simulation results depend sensitively on potential parameters. Forward propagation of parameter va…
Dynamic mode decomposition of nonequilibrium electron-phonon dynamics: accelerating the first-principles real-time Boltzmann equation
Ivan Maliyov, Jia Yin, Jia Yao +2
Nonequilibrium dynamics governed by electron-phonon (e-ph) interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitat…
Ab initio electron dynamics in high electric fields: accurate predictions of velocity-field curves
Ivan Maliyov, Jinsoo Park, Marco Bernardi
Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport i…
Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics
Jin-Jian Zhou, Jinsoo Park, I-Te Lu +3
Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon int…
Symmetry aspects of spin-filtering in molecular junctions: hybridization and quantum interference effects
Dongzhe Li, Rajdeep Banerjee, Sourav Mondal +4
Control and manipulation of electric current and, especially, its degree of spin polarization (spin filtering) across single molecules are currently of great interest in the field…