Related papers: Localised Wannier functions in metallic systems
Maximally localized Wannier functions use the gauge freedom of Bloch wavefunctions to define the optimally smooth subspace with matrix elements that depend smoothly on crystal momentum. The associated Wannier functions are real-space…
We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a…
We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…
Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these…
Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for the non-empirical prediction of the electronic structure of…
We present a general method of constructing maximally localized Wannier functions. It consists of three steps: (1) picking a localized trial wave function, (2) performing a full band projection, and (3) orthonormalizing with the Lowdin…
The Wannier localization problem in quantum physics is mathematically analogous to finding a localized representation of a subspace corresponding to a nonlinear eigenvalue problem. While Wannier localization is well understood for…
We study the behavior of several physical properties of the Haldane model as the system undergoes its transition from the normal-insulator to the Chern-insulator phase. We find that the density matrix has exponential decay in both…
For a large class of physically relevant operators on a manifold with discrete group action, we prove general results on the (non-)existence of a basis of smooth well-localised Wannier functions for their spectral subspaces. This turns out…
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…
In designing and optimizing new-generation nanomaterials and related quantum devices, dissipation versus decoherence phenomena are often accounted for via local scattering models, such as relaxation-time and Boltzmann-like schemes. Here we…
We study the conditions for Bloch bands to be spanned by symmetric and strictly compact Wannier states that have zero overlap with all lattice sites beyond a certain range. Similar to the characterization of topological insulators in terms…
Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…
Topological phases of matter are generally characterized by topological properties of energy bands of a system. Their transitions under preserved symmetries occur through closing a gap of energy bands, leading to topologically protected…
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…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
A general analysis of undistorted propagation of localized wavepackets in photonic crystals based on a Wannier-function expansion technique is presented. Different kinds of propagating and stationary spatio-temporal localized waves are…
A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001)] which…
We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the…
We present a rapidly convergent scheme for computing globally optimal Wannier functions of isolated single bands for matrix models in two dimensions. The scheme proceeds first by constructing provably exponentially localized Wannier…