25 papers
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…
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…
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…