相关论文: Spectral and Fermi surface properties from Wannier…

We show that the quantum geometry of the Fermi surface can be numerically described by a 3-dimensional discrete quantum manifold. This approach not only avoids singularities in the Fermi sea, but it also enables the precise computation of…

The Fermi surface is an abstract object in the reciprocal space of a crystal lattice, enclosing the set of all those electronic band states that are filled according to the Pauli principle. Its topology is dictated by the underlying lattice…

We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread…

We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…

Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…

We construct an effective Hamiltonian for the motion of t2g highly correlated states in NaxCoO2. This three-band model includes the indirect Co-O-Co hopping t and the crystal-field splitting 3D. Calculations in a CoO6 cluster give the…

We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to…

The analysis of Fourier-transformed scanning-tunneling-microscopy (STM) images with subatomic resolution is a common tool for studying properties of quasiparticle excitations in strongly correlated materials. While Fourier amplitudes are…

A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…

We propose a systematic approach to the systems of correlated electrons, the so-called $\mathbf{k}$-DE-GWF method, based on reciprocal-space ($\mathbf{k}$-resolved) diagrammatic expansion of the variational Gutzwiller-type wave function for…

We investigate holographic fermions in uni-directional striped phases, where the breaking of translational invariance can be generated either spontaneously or explicitly. We solve the Dirac equation for a probe fermion in the associated…

The topology of two-dimensional materials traditionally manifests itself through the quantization of the Hall conductance, which is revealed in transport measurements. Recently, it was predicted that topology can also give rise to a…

We report a $k$-point extension of the second-order co-iterative augmented Hessian (CIAH) algorithm, termed $k$-CIAH, for Pipek-Mezey (PM) localization of Wannier functions (WFs). By exploiting an efficient evaluation of the Hessian-vector…

We present first-principles calculations of optimally localized Wannier functions for Cu and use these for an ab-initio determination of Hubbard (Coulomb) matrix elements. We use a standard linearized muffin-tin orbital calculation in the…

We introduce a maximally-localized Wannier function representation of Bloch excitons, two-particle correlated electron-hole excitations, in crystalline solids, where the excitons are maximally-localized with respect to an average…

We calculate the Fermi surface of electrons in hole-doped, extended t-J models on a square lattice in a regime where no long-range antiferromagnetic order is present, and no symmetries are broken. Using the "spinon-dopon" formalism of…

Maximally localized Wannier functions are the key tool for a variety of physical applications of Bloch states. Here we develop a simple and exact procedure to construct maximally localized Wannier functions for one dimensional periodic…

The Fourier coefficients F(t) of a function f on a compact symmetric space U/K are given by integration of f against matrix coefficients of irreducible representations of U. The coefficients depend on a spectral parameter t, which…

The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection…

Maximally localized Wannier functions are localized orthogonal functions that can accurately represent given Bloch eigenstates of a periodic system at a low computational cost, thanks to the small size of each orbital. Tight-binding models…