6 papers
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…
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…
EPW-VASP interface for first-principles calculations of electron-phonon interactions
Danylo Radevych, Aidan Thorn, Manuel Engel +5
We present an interface between the Vienna \textit{Ab initio} Simulation Package (VASP) and the EPW software for calculating materials properties governed by electron-phonon (e-ph)…
Comparative study of phonon-limited carrier transport in the Weyl semimetal TaAs family
Shashi B. Mishra, Zhe Liu, Sabyasachi Tiwari +2
We present a systematic first-principles study of phonon-limited transport in the TaAs family of Weyl semimetals using the ab initio Boltzmann transport equation. The calculated el…