Related papers: High-order and adaptive optical conductivity calcu…
We present efficient methods for Brillouin zone integration with a non-zero but possibly very small broadening factor $\eta$, focusing on cases in which downfolded Hamiltonians can be evaluated efficiently using Wannier interpolation. We…
We present an algorithm for the adaptive tetrahedral integration over the Brillouin zone of crystalline materials, and apply it to compute the optical conductivity, dc conductivity, and thermopower. For these quantities, whose contributions…
Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of $\mathbf{k}$ points, which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
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…
We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this purpose, we calculate the exciton Hamiltonian, which…
The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…
Electronic band structure is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to interpolate band structures onto dense k-point grids, often…
We describe an easy-to-implement technique that allows for a complete experimental characterization of sub-wavelength diameter tapered optical fibers. Our method is based on a direct and fast numerical analysis of the backward Brillouin…
The structure of the electronic nonlinear optical conductivity is elucidated in a detailed study of the time-reversal symmetric two-band model. The nonlinear conductivity is decomposed as a sum of contributions related with different…
We develop a practical approach to electrically tuning the nonlinear photoresponse of two-dimensional semiconductors by explicitly incorporating a static out-of-plane electric field into the electronic ground state prior to optical…
The Berry connection is a gauge-dependent quantity frequently used to describe the optical response of solids. Its evaluation requires a k-derivative with respect to the cell periodic-part of the Bloch-functions and is commonly calculated…
We consider optimal interpolation of functions analytic in simply connected domains in the complex plane. By choosing a specific structure for the approximant, we show that the resulting first order optimality conditions can be interpreted…
We present a new implementation of the k-space interpolation scheme for electronic structure presented by E. L. Shirley, Phys. Rev. B 54, 16464 (1996). The method permits the construction of a compact k-dependent Hamiltonian using a…
A recursive extension of the hybrid tetrahedron method for Brillouin-zone integration is proposed, allowing iterative tetrahedron refinement and significantly reducing the error from the linear tetrahedron method. The Brillouin-zone…
In this paper, we propose a trigonometric-interpolation approach for solutions of second order nonlinear ODEs with mixed boundary conditions. The method interpolates secondary derivative $y''$ of a target solution $y$ by a trigonometric…
Recently, quantum corrections to optical conductivity of disordered metals up to the UV region were observed. Although this increase of conductivity with frequency, also called anti-Drude behaviour, should disappear at the electron…
Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…
Using Linear Response Theory, with appropriate wave functions and energies from perturbation method, the absorption profiles can be calculated for all three classes of mixed-valence systems as defined by Robin and Day : Class III…