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

We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate…

In this paper we present calculations on the electronic band structure of a two-dimensional lateral superlattice subject to a perpendicular magnetic field by employing a projection operator technique based on the ray-group of…

We construct a Wannier basis for twisted bilayer graphene that is projected only from the Bloch functions of the twisted bilayer flat bands. The $C_3$ and $C_{2} \mathcal{T}$ symmetries act locally on the Wannier functions while the Wannier…

We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized Wannier basis. We use our technique to reveal the key role…

The local density of states \rho(x,E) is calculated for a Bloch electron in an electric field. Depending on the system size, we can see one or more sequences of Wannier-Stark ladders in \rho(x,E), with Lorentz type level widths and apparent…

The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…

In this work, persistent currents in rings made of band insulators are analyzed theoretically. We first formulate a recipe which determines the Bloch states of a one-dimensional (1D) ring from the Bloch states of an infinite 1D crystal…

Correlations and measures of entanglement in ground state wavefunctions of relativistic quantum field theories are spatially localized over length scales set by the mass of the lightest particle. We utilize this localization to design…

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…

Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…

We introduce microscopic polarization and magnetization fields at each site of an extended system, as well as free charge and current density fields associated with charge movement from site to site, by employing a lattice gauge approach…

Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles…

The optical analogues of Bloch oscillations and their associated Wannier-Stark ladders have been recently analyzed. In this paper we propose an elastic realization of these ladders, employing for this purpose the torsional vibrations of…

Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…

The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture. Our proof relies on the equivalence between the existence of…

In this review article, we survey the relatively new theory of orbital magnetization in solids-often referred to as the "modern theory of orbital magnetization"-and its applications. Surprisingly, while the calculation of the orbital…

We analyze the driven Harper model, which appears in the problem of tight-binding electrons in the Hall configuration (normal to the lattice plane magnetic field plus in-plane electric field). The presence of an electric field extends the…

The concept of the Zak phase lies at the core of the modern theory of electric polarization. It is defined using the components of the Bloch wave functions in a certain basis, which is not captured by the standard expression for Berry…

From the order-N electronic-structure formulation, a Hamiltonian is derived, of which lowest eigen state is the generalized or composite-band Wannier state. This Hamiltonian maps the locality of the Wannier state to that of a virtual…

We have developed a method to construct a symmetry-adapted Wannier tight-binding model based on the closest Wannier formalism and the symmetry-adapted multipole theory. Since the symmetry properties of the closest Wannier functions are…