Related papers: Wannier functions using a discrete variable repres…
We propose a method to construct localized single particle wave functions using imaginary time projection and thereby determine lattice Hamiltonian parameters. We apply the method to a specific disordered potential generated by an optical…
Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground…
We present a first-principles scheme for incorporating many-body interactions into the unified description of the quadratic optical response to light of noncentrosymmetric crystals. The proposed method is based on time-dependent…
Local interactions among electrons underlie many complex properties of correlated materials. While the Jordan-Wigner transformation can preserve this locality along one spatial dimension, interactions along the remaining dimensions…
The existence and construction of exponentially localised Wannier functions for insulators is a well-studied problem. In comparison, the case of metallic systems has been much less explored, even though localised Wannier functions…
Quasicrystals are long-range ordered, yet not periodic, and thereby present a fascinating challenge for condensed matter physics, as one cannot resort to the usual toolbox based on Bloch's theorem. Here, we present a numerical method for…
Gapped periodic quantum systems exhibit an interesting Localization Dichotomy, which emerges when one looks at the localization of the optimally localized Wannier functions associated to the Bloch bands below the gap. As recently proved,…
We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the…
A powerful method for calculating the eigenvalues of a Hamiltonian operator consists of converting the energy eigenvalue equation into a matrix equation by means of an appropriate basis set of functions. The convergence of the method can be…
Let $L$ be a periodic self-adjoint linear elliptic operator in $\R^n$ with coefficients periodic with respect to a lattice $\G$, e.g. Schr\"{o}dinger operator $(i^{-1}\partial/\partial_x-A(x))^2+V(x)$ with periodic magnetic and electric…
For a one-dimensional linear lattice, earlier work has shown how to systematically construct a slowly-decaying linear potential bearing a localized eigenmode embedded in the continuous spectrum. Here, we extend this idea in two directions:…
We show that two elementary worldline path integrals-the thermal partition function of the harmonic oscillator and the one-loop effective action of scalar QED in a constant field strength-exhibit a natural form of supersymmetric…
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…
The discovery and design of functional materials for energy harvesting and electronic applications require accurate predictions of their optical and transport properties. While several existing databases contain the first-order optical…
In this contribution, we discuss the finite-element discrete variable representation (FE-DVR) of the nonequilibrium Green's function and its implications on the description of strongly inhomogeneous quantum systems. In detail, we show that…
Wigner functions help visualise quantum states and dynamics while supporting quantitative analysis in quantum information. In the discrete setting, many inequivalent constructions coexist for each Hilbert-space dimension. This fragmentation…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
A simple method of calculating the Wannier-Stark resonances in 2D lattices is suggested. Using this method we calculate the complex Wannier-Stark spectrum for a non-separable 2D potential realized in optical lattices and analyze its general…