Related papers: Efficient computation of optical excitations in tw…
We demonstrate the feasibility of the time-linear scaling formulation of the $GW$ method [Phys. Rev. Lett. {\bf 124}, 076601 (2020)] for {\it ab initio} simulations of optically driven two-dimensional materials. The time-dependent $GW$…
Optical conductivity measurements are combined with density functional theory calculations in order to understand the electrodynamic response of the frustrated Mott insulators Herbertsmithite $\mathrm{ZnCu_{3}(OH)_{6}Cl_{2}}$ and the…
We consider theoretically the formation and stability of quasi-one dimensional many-body excitons in GaAs quantum wire structures under external photoexcitation conditions by solving the dynamically screened Bethe-Salpeter equation for…
We study the optical response of VO2 in the M1 insulating phase using methods based on density functional theory in its most recent developments. We start from a hybrid functional approach which may be a good starting point to carry out…
Electronic and optoelectronic applications of two-dimensional (2D) semiconductors demand precise control over material quality, including thickness, composition, doping, and defect density. Conventional benchmarking methods (e.g., charge…
The conductance of one-dimensional interacting electron systems is calculated in a manner similar to Landauer's argument for non-interacting systems. Unlike in previous studies in which the Kubo formula was used, the conductance is directly…
Nonlinear electrical response permits a unique window into effects of band structure geometry. It can be calculated either starting from a Boltzmann approach for small frequencies, or using Kubo's formula for resonances at finite frequency.…
In this work we provide an exact and efficient numerical approach to simulate multi-time correlation functions in the Mahan-Nozi\`{e}res-De Dominicis model, which crudely mimics the spectral properties of doped two-dimensional…
We construct quantum circuits which exactly encode the spectra of correlated electron models up to errors from rotation synthesis. By invoking these circuits as oracles within the recently introduced "qubitization" framework, one can use…
Nonlinear electromagnetic response functions have reemerged as a crucial tool for studying quantum materials. Most attention has been paid to responses to spatially uniform electric fields, relevant to optical experiments in conventional…
We study the equivalence of four different approaches to calculate the excitonic linear and nonlinear optical response of multiband semiconductors. These four methods derive from two choices of gauge, i.e. length and velocity gauges, and…
We present a systematic investigation of the role and importance of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of fourteen compounds has been selected, including 3$d$ (SrTiO$_3$,…
The Kubo formula for the conductance of classically chaotic systems is analyzed semiclassically, yielding simple expressions for the mean and the variance of the quantum interference terms. In contrast to earlier work, here times longer…
The Shubnikov - de Haas effect in quasi-two-dimensional compounds is studied. The conductivity is calculated from the Kubo formula. Two effects -- the field-dependent phase shift of the beats and the slow oscillations of the conductivity…
A major obstacle for computing optical spectra of solids is the lack of reliable approximations for capturing excitonic effects within time-dependent density-functional theory. We show that the trustful prediction of strongly bound…
We propose a simple theoretical model referred to as the {\it two-band model} to realize both a large Seebeck coefficient and high electrical conductivity, resulting in a high thermoelectric (TE) power factor ($PF$). Using the…
Classically the interaction between light and matter is given by the Maxwell relations. These are briefly reviewed and will be used as a basis to discuss several techniques that are used in optical spectroscopy. We then discuss the quantum…
We present a numerical implementation, based on Wannier interpolation, of a Kubo-Greenwood formalism for computing the spatially dispersive optical conductivity in crystals at first order in the wave vector of light. This approach is more…
The paper presents a two-dimensional geometrically nonlinear formulation of a beam element that can accommodate arbitrarily large rotations of cross sections. The formulation is based on the integrated form of equilibrium equations, which…
We present a theoretical approach to calculate the {\it local} absorption spectrum of excitons confined in a semiconductor nanostructure. Using the density-matrix formalism, we derive a microscopic expression for the non-local…