Related papers: Reduced Wannier representation for topological ban…
The link between chemical orbitals described by local degrees of freedom and band theory, which is defined in momentum space, was proposed by Zak several decades ago for spinless systems with and without time-reversal in his theory of…
We consider a global, nonlinear version of the Whitney extension problem for manifold-valued smooth functions on closed domains $C$, with non-smooth boundary, in possibly non-compact manifolds. Assuming $C$ is a submanifold with corners, or…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
In this article, we provide a pedagogical review of the theory of topological quantum chemistry and topological crystalline insulators. We begin with an overview of the properties of crystal symmetry groups in position and momentum space.…
Electronic band structure is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to interpolate band structures onto dense k-point grids, often…
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…
Periodic stacking of topologically trivial and non-trivial layers with opposite symmetry of the valence and conduction bands induces topological interface states that, in the strong coupling limit, hybridize both across the topological and…
The construction of optimally localized Wannier functions (and Wannier functions in general) for a Chern insulator has been considered to be impossible owing to the fact that the second moment of such functions is generally infinite. In…
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…
A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally-localized Wannier function approach[Marzari and Vanderbilt, Phys. Rev. B \textbf{56}, 12847 (1997); Souza, Marzari, and Vanderbilt, \textit{ibid.}…
Optimal sampling of non band-limited functions is an issue of great importance that has attracted considerable attention. We propose to tackle this problem through the use of a frequency warping: First, by a nonlinear shrinking of…
We present a non-standard Hubbard model applicable to arbitrary single-particle potential profiles and inter-particle interactions. Our approach involves a novel treatment of Wannier functions, free from the ambiguities of conventional…
Motivated by the analysis of gapped periodic quantum systems in presence of a uniform magnetic field in dimension $d \le 3$, we study the possibility to construct spanning sets of exponentially localized (generalized) Wannier functions for…
Non-trivial Chern classes pose an obstruction to the existence of exponentially decaying Wannier functions which provide natural bases for spectral subspaces. For non-trivial Bloch bundles, we obtain decay rates of Wannier functions in…
We propose an algorithm to determine Maximally Localized Wannier Functions (MLWFs). This algorithm, based on recent theoretical developments, does not require any physical input such as initial guesses for the Wannier functions, unlike…
We introduce a program named KPROJ that unfolds the electronic and phononic band structure of materials modeled by supercells. The program is based on the $\textit{k}$-projection method, which projects the wavefunction of the supercell onto…
We generalize Prodan's construction of radially localized generalized Wannier bases [E. Prodan, On the generalized Wannier functions. J. Math. Phys. 56(11), 113511 (2015)] to gapped quantum systems without time-reversal symmetry, including…
Systems hosting flat bands offer a powerful platform for exploring strong correlation physics. Theoretically topological degeneracy rising in systems with non-trivial topological orders on periodic manifolds of non-zero genus can generate…
Sparse autoencoders have become a standard tool for uncovering interpretable latent representations in neural networks. Yet salient concepts often span manifolds that current linear methods cannot capture without post hoc analysis. This…
Symmetries play a crucial role in the classification of topological phases of matter. Although recent studies have established a powerful framework to search for and classify topological phases based on symmetry indicators, there exists a…