Related papers: Ab initio electron-defect interactions using Wanni…
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 first-principles calculation of the electronic properties of crystalline silicon and gallium arsenide in a uniform electric field. Polarized Wannier-like functions which are confined in a finite region are obtained by…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
An adaptive interpolation scheme is proposed to accurately calculate the wideband responses in electromagnetic simulations. In the proposed scheme, the sampling points are first carefully divided into several groups based on their responses…
The paper considers quantum electrodynamics (QED) and weak interaction of elementary particles in the lower orders of the perturbation theory using nonlocal Hamiltonian in the Foldy-Wouthuysen (FW) representation. Feynman rules in the FW…
The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier functions for computing electron-phonon couplings and related…
For the moment, there is no exact description of van der Waals (vdW) interactions. ACFD-RPA \cite{Gould1} is expected to better describe vdW bonding, but it is not exact. The PBE/DFT-D2 method is less satisfactory, however, its results are…
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…
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 discuss a parameter-free and computationally efficient ab initio simulation approach for moderately and strongly correlated materials, the multitier self-consistent $GW$+EDMFT method. This scheme treats different degrees of freedom, such…
Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the…
We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function technique. With respect…
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…
In this work, we introduce new integral formulations based on the convolution quadrature method for the time-domain modeling of perfectly electrically conducting scatterers that overcome some of the most critical issues of the standard…
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 study the role of hopping matrix elements of the position operator $\mathbf{\hat{r}}$ in tight-binding calculations of linear and nonlinear optical properties of solids. Our analysis relies on a Wannier-interpolation scheme based on…
We propose a novel idea to construct an effective interaction under energy-density-functional (EDF) theories which is adaptive to the enlargement of the model space. Guided by effective field theory principles, iterations of interactions as…