相关论文: Maximally localized Wannier functions: Theory and …

In quantum mechanics, the Wigner function $\rho_W(\textbf{r},\textbf{p})$ serves as a phase-space representation, capturing information about both the position $\textbf{r}$ and momentum $\textbf{p}$ of a quantum system. The Wigner function…

Tight-binding models for ultracold atoms in optical lattices can be properly defined by using the concept of maximally localized Wannier functions for composite bands. The basic principles of this approach are reviewed here, along with…

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…

The Wannier-Stark ladder (WSL) is a basic concept, supporting periodic oscillation, widely used in many areas of physics. In this paper, we investigate the formations of WSL in generalized systems, including strongly correlated and…

We derive a multi-band formulation of the orbital magnetization in a normal periodic insulator (i.e., one in which the Chern invariant, or in 2d the Chern number, vanishes). Following the approach used recently to develop the single-band…

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 present a new scheme for the construction of highly localized lattice Wannier functions. The approach is based on a heuristic criterion for localization and takes the symmetry constraints into account from the start. We compare the local…

In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a basis set in which each local orbital is…

Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…

Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the…

In pursuit of a minimal basis for systems with non-ideal bond angles, in this work we try to pinpoint the exact orientation of the major overlapping orbitals along the nearest neighbouring coordination segments in a given system such that…

Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the energy functional in terms of the…

An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground…

Modulation spaces were originally introduced by Feichtinger in 1983. Since the 2000s there have been thousands of contributions using them as correct framework; they range from PDEs, pseudodifferential operators, quantum mechanics, signal…

An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…

We investigate the localization properties of gapped periodic quantum systems, modeled by a periodic or covariant family of projectors, as e.g. the orthogonal projectors on the occupied orbitals at fixed crystal momentum for a gas of…

Bands with non-trivial topological indices have a topological obstruction preventing them from being represented by exponentially localized Wannier states. Here, we propose a procedure to construct exponentially localized Wannier functions…

An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…

The Wegner orbital model is a class of random operators introduced by Wegner to model the motion of a quantum particle with many internal degrees of freedom (orbitals) in a disordered medium. We consider the case when the matrix potential…

The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed)…