7.7k citations · 20.8k across the 116 of their papers we have counts for
11 papers · 1 filter
Nonlinear electron-phonon interactions from first principles
Zhenbang Dai, Feliciano Giustino
Electron-phonon interactions underpin a variety of phenomena, ranging from transport and superconductivity to polarons and ultrafast carrier dynamics. Despite being one of the most…
Electron correlation in semiconductors and insulators via symbolic regression
Nick Pant, Viet-Anh Ha, Donghwan Kim +1
Predicting quasiparticle energies in materials requires expensive numerical evaluations of the electron self-energy. This limits calculations to ordered systems with small unit cel…
Balanced electron and phonon heat transport in metallic -TaN
Sungyeb Jung, Hongze Li, Yudan Li +6
Most materials with high thermal conductivity belong to one of two classes: metals, where heat is carried predominantly by electrons, and insulators, where heat transport is domina…
First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
Nick Pant, Sabyasachi Tiwari, Steven G. Louie +2
Accurate prediction of carrier mobility is critical for the discovery and design of next-generation electronic materials. Despite sustained progress, state-of-the-art ab initio met…
First-principles carrier mobility and optical absorption of strained ZnO with self-consistent Hubbard interactions
Hong-Guk Min, Wooil Yang, Sabyasachi Tiwari +2
Carrier mobility and optical absorption are key performance parameters of oxide semiconductors in transparent and flexible displays. We use a newly developed density-functional per…
Collective quantum state at the atomic limit
Fan Zhang, Yanxing Li, Chengye Dong +8
Collective quantum states are often associated with extended systems, where spatially extensive degrees of freedom enable emergent many-body behavior; whether such strongly correla…
Meta-optimization of maximally-localized Wannier functions
Sabyasachi Tiwari, Bruno Cucco, Viet-Anh Ha +1
Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997…
Electron-phonon physics at the exascale: A hybrid MPI-GPU-OpenMP framework for scalable Wannier interpolation
Tae Yun Kim, Zhe Liu, Sabyasachi Tiwari +2
We demonstrate a highly efficient GPU implementation of the Wannier interpolation of electron-phonon matrix elements in the EPW code. Building on a systematic analysis of the compu…
Watching Polarons Form in Real Time
Victor Garcia-Herrero, Christoph Emeis, Zhenbang Dai +3
Polaron formation in pump-probe experiments is an inherently non-equilibrium phenomenon, driven by the ultrafast coupled dynamics of electrons and phonons, and culminating in the e…
Symmetry-protected topological polarons
Kaifa Luo, Jon Lafuente-Bartolome, Feliciano Giustino
Emergent quasiparticles in solids often exhibit unique topological properties as a result of the complex interplay between charge, orbital, spin and lattice degrees of freedom. Amo…
Graphene-based technologies for energy applications, challenges and perspectives
Etienne Quesnel, Frédéric Roux, Fabrice Emieux +26
Here we report on technology developments implemented into the Graphene Flagship European project for the integration of graphene and graphene-related materials (GRMs) into energy…