Related papers: Wannier Function Perturbation Theory: Localized Re…
The variational perturbation theory for wave functions, which has been shown to work well for bound states of the anharmonic oscillator, is applied to resonance states of the anharmonic oscillator with negative coupling constant. We obtain…
A systematic and full description of the theory for a dissipation mechanism of wind wave energy in a spectral representation is given. As a basis of the theory, the fundamental is stated that the most general dissipation mechanism for wind…
Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of $\mathbf{k}$ points, which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
The presence of disorder in semiconductors can dramatically change their physical properties. Yet, models faithfully accounting for it are still scarce and computationally inefficient. We present a mathematical and computational model able…
For the one-dimensional, extended Peierls--Hubbard model we calculate analytically the ground-state energy and the single-particle gap to second order in the Coulomb interaction for a given lattice dimerization. The comparison with…
We investigate the steady state heat current in two and three dimensional isotopically disordered harmonic lattices. Using localization theory as well as kinetic theory we estimate the system size dependence of the current. These estimates…
An approach to analyzing the spinor wave functions that appear in the electronic structure calculations when taking the spin-orbit interaction into account is developed. It is based on the projection analysis of angular parts of wave…
Halide double perovskites are a chemically-diverse and growing class of compound semiconductors that are promising for optoelectronic applications. However, the prediction of their fundamental gaps and optical properties with density…
We introduce and study the Wannier functions for an electron moving in a plane under the influence of a perpendicular uniform and constant magnetic field. The relevance for the Fractional Quantum Hall Effect is discussed; in particular it…
EPW (Electron-Phonon coupling using Wannier functions) is a program written in FORTRAN90 for calculating the electron-phonon coupling in periodic systems using density-functional perturbation theory and maximally-localized Wannier…
The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…
Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…
It was recently pointed out (and demonstrated experimentally) by Lundeen et al. that the wave function of a particle (more precisely, the wave function possessed by each member of an ensemble of identically-prepared particles) can be…
The optical absorbance of 2D semiconductors is generalized to individual lattice sites through the topological marker formalism, yielding an absorbance marker. This marker allows to investigate the atomic scale variation of absorbance…
A spin-wave (SW) approach for hard-core bosons is presented to treat the problem of two dimensional boson localization in a random potential. After a short review of the method to compute 1/S-corrected observables, the case of random…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
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…
The nontrivial evolution of Wannier functions (WF) for the occupied bands is a good starting point to understand topological insulator. By modifying the definition of WFs from the eigenstates of the projected position operator to those of…
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,…