Related papers: Optical spatial dispersion via Wannier interpolati…
We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic metals and the magnetic circular dichroism of…
Maximally localized Wannier functions use the gauge freedom of Bloch wavefunctions to define the optimally smooth subspace with matrix elements that depend smoothly on crystal momentum. The associated Wannier functions are real-space…
We present an automatic, high-order accurate, and adaptive Brillouin zone integration algorithm for the calculation of the optical conductivity with a non-zero but small broadening factor $\eta$, focusing on the case in which a Hamiltonian…
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…
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…
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 describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…
A general analysis of undistorted propagation of localized wavepackets in photonic crystals based on a Wannier-function expansion technique is presented. Different kinds of propagating and stationary spatio-temporal localized waves are…
We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…
Working in the crystal-momentum representation, we calculate the optical conductivity of noncentrosymmetric insulating crystals at first order in the wave vector of light. The time-even part of this tensor describes natural optical activity…
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…
A standard task in solid state physics and quantum chemistry is the computation of localized molecular orbitals known as Wannier functions. In this manuscript, we propose a new procedure for computing Wannier functions in one-dimensional…
Capturing data from dynamic processes through cross-sectional measurements is seen in many fields, such as computational biology. Trajectory inference deals with the challenge of reconstructing continuous processes from such observations.…
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
Within the expansive domain of optical sciences, achieving the precise characterization of light beams stands as a fundamental pursuit, pivotal for various applications, including telecommunications and imaging technologies. This study…
The Bethe-Salpeter formalism represents the most accurate method available nowadays for computing neutral excitation energies and optical spectra of crystalline systems from first principles. Bethe-Salpeter calculations yield very good…
We propose a new method for smoothly interpolating probability measures using the geometry of optimal transport. To that end, we reduce this problem to the classical Euclidean setting, allowing us to directly leverage the extensive toolbox…
Optics naturally provides us with some powerful mathematical operations. Here we experimentally demonstrate that during reflection or refraction at a single optical planar interface, the optical computing of spatial differentiation can be…
Dispersion relation reflects the dependence of wave frequency on its wave vector when the wave passes through certain material. It demonstrates the properties of this material and thus it is critical. However, dispersion relation…