Related papers: Maximally localized Wannier functions within the (…
We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…
We present a unified framework for the construction of localized exponential integrators that bypasses the traditional trade-off between the accuracy of global spectral methods and the efficiency of sparse finite differences. By evaluating…
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…
We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density functional theory. We minimize the total energy functional with respect to orbitals which behave as Wannier functions under crystal…
The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the development of widely-spread DFT+U method onto Wannier function…
It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…
Motivated by the analysis of gapped periodic quantum systems in presence of a uniform magnetic field in dimension $d \le 3$, we study the possibility to construct spanning sets of exponentially localized (generalized) Wannier functions for…
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…
We present a rapidly convergent scheme for computing globally optimal Wannier functions of isolated single bands for matrix models in two dimensions. The scheme proceeds first by constructing provably exponentially localized Wannier…
We provide a mathematically proven, simple and efficient algorithm to build localised Wannier functions, with the only requirement that the system has vanishing Chern numbers. Our algorithm is able to build localised Wannier for topological…
We report one algorithm for simulating oxygen $K$-edge RIXS for weakly correlated systems, using maximally localized Wannier functions as the basis set. The $N$-electron wavefunction is formulated using the single Slater determinant, and…
We propose an improved scheme to construct many-body trial wave functions for fractional Chern insulators (FCI), using one-dimensional localized Wannier basis. The procedure borrows from the original scheme on a continuum cylinder, but is…
We present first-principles calculations of optimally localized Wannier functions for Cu and use these for an ab-initio determination of Hubbard (Coulomb) matrix elements. We use a standard linearized muffin-tin orbital calculation in the…
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…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
We introduce a new arbitrarily high-order method for the rapid evaluation of hyperbolic potentials (space-time integrals involving the Green's function for the scalar wave equation). With $M$ points in the spatial discretization and $N_t$…
We present a method to compute high-order derivatives of the total energy which can be used in the framework of density functional theory. We provide a proof of the $2n+1$ theorem for a general class of energy functionals in which the…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
Wireless localization is a key requirement for many applications. It concerns position estimation of mobile nodes (agents) relative to fixed nodes (anchors) from wireless channel measurements. Cooperative localization is an advanced concept…