Related papers: NMTO Wannier-like functions for insulators and met…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…
In the series of 3d1 t2g perovskites, SrVO3--CaVO3--LaTiO3--YTiO3 the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and LaTiO3. By defining a low-energy Hubbard Hamiltonian in the…
We propose a greedy algorithm for the compression of Wannier functions into Gaussian-polynomials orbitals. The so-obtained compressed Wannier functions can be stored in a very compact form, and can be used to efficiently parameterize…
Spin-orbit coupling in organic crystals is responsible for many spin-relaxation phenomena, going from spin diffusion to intersystem crossing. With the goal of constructing effective spin-orbit Hamiltonians to be used in multiscale…
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 extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…
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…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
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…
The localized nature of a flat band is understood by the existence of a compact localized eigenstate. However, the localization properties of a partially flat band, ubiquitous in surface modes of topological semimetals, have been unknown.…
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…
We have calculated the maximally-localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized augmented plane-wave…
We discuss a method for constructing generalized Wannier functions that are maximally localized at the minima of a one-dimensional periodic potential with a double-well per unit cell. By following the approach of (Marzari M and Vanderbilt D…
A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being…
We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…
Let L be a Schroedinger operator with periodic magnetic and electric potentials, a Maxwell operator in a periodic medium, or an arbitrary self-adjoint elliptic linear partial differential operator in R^n with coefficients periodic with…
We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well known…
We report on a theoretical study of the electronic structures of freestanding nanowires made from narrow band gap semiconductors GaSb, InSb and InAs. The nanowires are described by the eight-band k.p Hamiltonians and the band structures are…
Results of first principles augmented spherical wave electronic structure calculations for niobium dioxide are presented. Both metallic rutile and insulating low-temperature NbO2, which crystallizes in a distorted rutile structure, are…