Related papers: Selectively Localized Wannier Functions
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…
We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained…
The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; J\'onsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an implementation thereof is described. Results are…
Maximally localized Wannier functions use the gauge freedom of Bloch wavefunctions to define the optimally smooth subspace with matrix elements that depend smoothly on crystal momentum. The associated Wannier functions are real-space…
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…
Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT…
We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to…
We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…
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…
We have adapted the maximally-localized Wannier function approach of [I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2002)] to the density functional theory based Siesta method [J. M. Soler et al., J. Phys.: Cond. Mat. 14,…
To obtain a local description from highly accurate density functional theory codes that are based on modified plane wave bases, a transformation to a local orthonormal Wannier function basis is required. In order to do so while enforcing…
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 consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is…
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…
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…
When the first four spectral moments are considered, spectral features missing in standard Kohn-Sham (KS) density-functional theory (DFT), such as upper and lower Hubbard bands, as well as spectral satellite peaks, can be described, and the…
We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…
Recent development on fractional Chern insulators and proximate phases call for a real space representation of isolated Chern bands. Here we propose a new method for a general construction of optimally localized Wannier functions from such…
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…
Wannier function expansions are well suited for the description of photonic- crystal-based defect structures, but constructing maximally localized Wannier functions by optimizing the phase degree of freedom of the Bloch modes is crucial for…