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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…
The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…
We present a general ab initio method based on Wannier functions using the covariant derivative for simulating the photocurrent in solids. The method is widely applicable to charge/spin DC and AC photocurrent at any perturbation levels in…
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 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 Born effective charge, Z*, that describes the polarization created by collective atomic displacements, can be computed from first-principles following different techniques. We establish the connections existing between these different…
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…
The purpose of this paper is to prove an interpolation formula involving derivatives for entire functions of exponential type. We extend the interpolation formula derived by J. Vaaler in [37, Theorem 9] to general $L^p$ de Branges spaces.…
In every dimension $d \geq 2$, we give an explicit formula that expresses the values of any Schwartz function on $\mathbb{R}^d$ only in terms of its restrictions, and the restrictions of its Fourier transform, to all origin-centered spheres…
In this paper we present a criteria to obtain interpolations formulas in terms of the sequence $\left(\{T_n(f)(Nm)\}\}_{m\in\mathbb{Z}}\right)_{n=1}^N$, where $f$ are functions whose Fourier transform is supported in $[-1/2,1/2]$, and $T_n$…
We propose an interferometric scheme where each photon returns one bit of the binary expansion of an unknown phase. It sets up a method for estimating the phase value at arbitrary uncertainty. This strategy is global, since it requires no…
The modern theory of polarization allows for the determination of the macroscopic end charge of a truncated one-dimensional insulator, modulo the charge quantum $e$, from a knowledge of bulk properties alone. A more subtle problem is the…
We define a notion of general uniform interpolant, generalizing the notions of cover and of uniform interpolant and identify situations in which symbol elimination can be used for computing general uniform interpolants. We investigate the…
In the Markov and covariance interpolation problem a transfer function $W$ is sought that match the first coefficients in the expansion of $W$ around zero and the first coefficients of the Laurent expansion of the corresponding spectral…
It is shown here that precision is gained by analyzing the interferometric spectra directly from the interferograms, with no previous Fourier transformation to put them in the standard frequency domain. The method is based on the…
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…
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…
In this dissertation, it is first shown that, when the radial basis function is a $p$-norm and $1 < p < 2$, interpolation is always possible when the points are all different and there are at least two of them. We then show that…
A modular method was suggested before to recover a band limited signal from the sample and hold and linearly interpolated (or, in general, an nth-order-hold) version of the regular samples. In this paper a novel approach for compensating…
We present a calculation of the imaginary part of the polarizability of a Wigner crystal using the Fluctuation-Dissipation theorem. The oscillations of the localized electrons about their equilibrium positions are treated in the harmonic…