Related papers: Optical spatial dispersion via Wannier interpolati…
We present an alternative formalism for calculating the maximally localized Wannier functions in crystalline solids, obtaining an expression which is extremely simple and general. In particular, our scheme is exactly invariant under…
The Bethe-Salpeter equation is a widely used approach to describe optical excitations in bulk semiconductors. It leads to spectra that are in very good agreement with experiment, but the price to pay for such accuracy is a very high…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
We propose two schemes for interpolation of the one-particle Green's function (GF) calculated within coupled-cluster singles and doubles (CCSD) method for a periodic system. They use Wannier orbitals for circumventing huge cost for a large…
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 paper a general theory for interpolation methods on a rectangular grid is introduced. By the use of this theory an efficient B-spline based interpolation method for spectral codes is presented. The theory links the order of the…
In computational optics, numerical modeling of diffraction between arbitrary planes offers unparalleled flexibility. However, existing methods suffer from the trade-off between computational accuracy and efficiency. To resolve this dilemma,…
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…
Ray tracing is increasingly utilized in wireless system simulations to estimate channel paths. In large-scale simulations with complex environments, ray tracing at high resolution can be computationally demanding. To reduce the computation,…
A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…
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…
Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…
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…
A method for 3D interpolation between hard spheres is described. The function to be interpolated could be the charge density between atoms in condensed matter. Its electrostatic potential is found analytically, and so are various integrals.…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
We develop the semiconductor Wannier equations (SWEs), a real-time, real-space formulation of ultrafast light-matter dynamics in crystals, by deriving the equations of motion for the electronic reduced density matrix in a localized Wannier…
To design a novel method for segmenting the image using Cubic Spline Interpolation and compare it with different techniques to determine which gives an efficient data to segment an image. This paper compares polynomial least square…
Computation of correlated ionic transport properties from molecular dynamics in the Green-Kubo formalism is expensive as one cannot rely on the affordable mean square displacement approach. We use spectral decomposition of the short-time…
We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to…
Planned wide-field weak lensing surveys are expected to reduce the statistical errors on the shear field to unprecedented levels. In contrast, systematic errors like those induced by the convolution with the point spread function (PSF) will…