One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …

Carrier mobility is at the root of our understanding of electronic devices. We present a unified
methodology for the parameter-free calculations of phonon-limited drift and Hall carrier …

Kohn–Sham density functional theory (DFT) is the most widely used electronic structure
theory. Despite significant progress in the past few decades, the numerical solution of Kohn …

Wannier tight-binding Hamiltonians (WTBH) provide a computationally efficient way to
predict electronic properties of materials. In this work, we develop a computational workflow …

Abstract Maximally localized Wannier functions (MLWFs) are widely used in electronic-
structure calculations. We have recently developed automated approaches to generate …

We investigate the localization properties of independent electrons in a periodic
background, possibly including a periodic magnetic field, as eg in Chern insulators and in …

In this study, we show two methods concerning constructions of Maximally localized
Wannier functions (MLWFs) using crystal symmetry. The first one is to compute input …

Abstract Maximally-localized Wannier functions (MLWFs) are broadly used to characterize
the electronic structure of materials. Generally, one can construct MLWFs describing isolated …

Over the last two decades, following the early developments on maximally-localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …

Robust edge transport can occur when charged particles in crystalline lattices interact with
an applied external magnetic field. Such systems have a spectrum composed of bands of …