Related papers: Reduced Wannier representation for topological ban…
Predicting the fate of an interacting system in the limit where the electronic bandwidth is quenched is often highly non-trivial. The complex interplay between interactions and quantum fluctuations driven by the band geometry can drive…
The BR, formulated by Zak in the 80s, is widely used in studies of topological phase of material. EBR are considered the building block of TQC. However, there were debate on whether they admit split bands, or if they contain band invariant…
Maximally localized Wannier functions are widely used in electronic structure theory for analyses of bonding, electric polarization, orbital magnetization, and for interpolation. The state of the art method for their construction is based…
Region proposal based methods like R-CNN and Faster R-CNN models have proven to be extremely successful in object detection and segmentation tasks. Recently, Transformers have also gained popularity in the domain of Computer Vision, and are…
We present an automatized approach towards maximally localized Wannier functions (MLWFs) applicable to both occupied and unoccupied states. We overcome limitations of the standard optimized projection function (OPF) method and its…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
We present an approach for evaluating Wannier functions, offering an alternative perspective on their role in many-body systems. Unlike traditional methods, such as the maximally localized Wannier functions approach, which focuses on…
We explore band structures of one-dimensional open systems described by periodic non-Hermitian operators, based on continuum models and tight-binding models. We show that imaginary scalar potentials do not open band gaps but instead lead to…
On the basis of the "molecular-orbital" representation which describes generic flat-band models, we propose a systematic way to construct a class of flat-band models with finite-range hoppings that have topological natures. In these models,…
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…
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…
Twisted bilayer systems with discrete magic angles, such as twisted bilayer graphene featuring moir\'{e} superlattices, provide a versatile platform for exploring novel physical properties. Here, we discover a class of superflat bands in…
We provide a constructive proof of exponentially localized Wannier functions and related Bloch frames in 1- and 2-dimensional time-reversal symmetric (TRS) topological insulators. The construction is formulated in terms of periodic TRS…
Twisted bilayer graphene (TBLG) has emerged as an important platform for studying correlated phenomena, including unconventional superconductivity, in two-dimensional systems. The complexity of the atomic-scale structures in TBLG has made…
We revisit the problem that relevant parts of bandstructures for a given cell choice can reflect exact or approximate higher symmetries of subsystems in the cell and can therefore be significantly simplified by an unfolding procedure that…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…
In the research of the topological band phases, the conventional wisdom is to start from the crystalline translational symmetry systems. Nevertheless, the translational symmetry is not always a necessary condition for the energy bands. Here…
While topology can impose obstructions to exponentially localized Wannier functions, certain topological insulators are exempt from such Wannier obstructions. The absence of the Wannier obstructions can further accompany topological…
We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant…
Complex molecules and mesoscopic structures are naturally described by general networks of elementary building blocks and tight-binding is one of the simplest quantum model suitable for studying the physical properties arising from the…