Efficient time dependent Wannier functions for ultrafast dynamics

TL;DR

This paper introduces an efficient method for calculating time-dependent Wannier functions that simplifies the analysis of ultrafast electronic dynamics in solids, particularly for phenomena like high harmonic generation.

Contribution

It proposes a gauge where Wannier states are based on initial maximally localized functions and propagated with first-principles Bloch states, reducing computational cost.

Findings

Efficient description of laser-driven polarization dynamics

Application to high harmonic generation in solids

Provides intuitive physical insights

Abstract

Time-dependent Wannier functions were initially proposed as a means for calculating the polarization current in crystals driven by external fields. In this work, we present a simple gauge where Wannier states are defined based on the maximally localized functions at the initial time, and are propagated using the time-dependent Bloch states obtained from established first-principles calculations, avoiding the costly Wannierization at ech time step. We show that this basis efficiently describes the time-dependent polarization of the laser driven system through the analysis of the motion of Wannier centers. We use this technique to analyze highly nonlinear and non-perturbative responses such as high harmonic generation in solids, using the hexagonal boron nitride as an illustrative example, and we show how it provides an intuitive picture for the physical mechanisms.