Related papers: NMTO Wannier-like functions for insulators and met…
To obtain a local description from highly accurate density functional theory codes that are based on modified plane wave bases, a transformation to a local orthonormal Wannier function basis is required. In order to do so while enforcing…
The emergence of topologically non-trivial flat bands in moir\'e materials provides an opportunity to explore the interplay between topological physics and correlation effects, leading to the recent experimental realization of interacting…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of…
Following a general method proposed earlier, we construct here Wigner functions defined on coadjoint orbits of a class of semidirect product groups. The groups in question are such that their unitary duals consist purely of representations…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
In order to analytically capture and identify peculiarities in the electronic structure of silicene, Weaire-Thorpe(WT) model, a standard model for treating three-dimensional (3D) silicon, is applied to silicene with the buckled 2D…
Topological insulators (TIs) hold promise as a platform for spintronics applications due to the fascinating spin-momentum locking (SML) of the surface states. One particular interest lies in using TIs as spin-polarized sources for…
Recently, a universal formula for a non-holomorphic modular completion of the generating functions of refined BPS indices in various theories with $N=2$ supersymmetry has been suggested. It expresses the completion through the holomorphic…
We develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 1771 materials, and we create a database with the resulting…
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 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…
We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory (DFT) calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Electronic bands in crystals are described by an ensemble of Bloch wave functions indexed by momenta defined in the first Brillouin Zone, and their associated energies. In an insulator, an energy gap around the chemical potential separates…
Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis set incompleteness error (BSIE) in these GTO-based…
Engineering sublattice imbalance within the unit cell of bottom-up synthesized graphene nanoribbons (GNRs) represents a versatile tool for realizing custom-tailored quantum nanomaterials. The interaction between low-energy zero-modes (ZMs)…
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…
A large body of knowledge about magnetism is attained from models of interacting spins, which usually reside on magnetic ions. Proposals beyond the ionic picture are uncommon and seldom verified by direct observations in conjunction with…
Using normalized Hermite functions, we construct bases in the space of square integrable functions on the unit circle ($L^2(\mathcal C)$) and in $l_2(\mathbb Z)$, which are related to each other by means of the Fourier transform and the…