First-principle based Floquet engineering of solids in the velocity gauge
arXiv:2501.15612 · doi:10.1103/2k9g-r77f
Abstract
We introduce a practical and accurate strategy to capture light-matter interactions using the Floquet formalism in the velocity gauge in combination with realistic first-principle models of solids. The velocity gauge, defined by the linear coupling to the vector potential, is a standard method to capture the light-matter interaction in solids. However, its use with first-principle models has been limited by the challenging fact that it requires a large number of bands for convergence and its incompatibility with non-local pseudopotential plane wave methods. To improve its convergence properties, we explicitly take into account the truncation of Hilbert space in the construction of the Floquet Hamiltonian in the velocity gauge. To avoid the incompatibility with the pseudopotentials, we base our computations on generalized tight-binding Hamiltonians derived from first-principles through maximally-localized Wannier functions. We exemplify the approach by computing the optical absorption spectra of laser-dressed trans-polyacetylene chain using realistic electronic structure. We show that, by proceeding in this way, Floquet consideration involving the truncated Hilbert spaces reproduces the full basis calculations with only a few bands and with significantly reduced computation time. The strategy has been implemented in FloqticS, a general code for the Floquet engineering of the optical properties of materials. Overall, this work introduces a useful theoretical tool to realize Floquet engineering of realistic solids in the velocity gauge.
References in corpus (13)
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- Buildup and dephasing of Floquet-Bloch bands on subcycle time scales
- Observation of light driven band structure via multi-band high harmonic spectroscopy
- Linear and nonlinear optical response of crystals using length and velocity gauges: Effect of basis truncation
- Floquet engineering of strongly-driven excitons in monolayer tungsten disulfide
- Gauge invariance of light-matter interactions in first-principle tight-binding models
- Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes
- Controlling Floquet states on ultrashort time scales
- Coherent Dynamics of Floquet-Bloch States in Monolayer WS2 Reveals Fast Adiabatic Switching
- Floquet theory and computational method for the optical absorption of laser-dressed solids
- Velocity-gauge real-time time-dependent density functional tight-binding for large-scale condensed matter systems
- Floquet Engineering of a Diatomic Molecule Through a Bichromatic Radiation Field
- Computing Floquet quasienergies in finite and extended systems: Role of electromagnetic and quantum-geometric gauges