Related papers: WannSymm: A symmetry analysis code for Wannier orb…
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…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to…
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…
We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
The symmetries play important roles in physical systems. We study the symmetries of a Hamiltonian system by investigating the asymmetry of the Hamiltonian with respect to certain algebras. We define the asymmetry of an operator with respect…
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…
We develop a method to deduce the symmetry properties of many-body Hamiltonians when they are prepared in Jordan-Wigner form for evaluation on quantum computers. Symmetries, such as point-group symmetries in molecules, are apparent in the…
A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density- functional theory calculation in a specific geometry after…
We study the representation and visualization of finite-dimensional quantum systems. In a generalized Wigner representation, multi-spin operators can be decomposed into a symmetry-adapted tensor basis and they are mapped to multiple…
Symmetries in a Hamiltonian play an important role in quantum physics because they correspond directly with conserved quantities of the related system. In this paper, we propose quantum algorithms capable of testing whether a Hamiltonian…
The extension of topological band theory to non-Hermitian Hamiltonians with line energy gaps remains largely unexplored, despite early indications of rich underlying physics. In these systems, Wilson loops, the objects characterizing…
Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…
A standard task in solid state physics and quantum chemistry is the computation of localized molecular orbitals known as Wannier functions. In this manuscript, we propose a new procedure for computing Wannier functions in one-dimensional…
Nonsymmorphic symmetries can enforce band connectivity that obstructs a single-band Wannier description. We show that a fractional translation $\mathcal{L}$ connecting distinct high-symmetry Wyckoff positions generically renders the Wannier…
We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…
We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic metals and the magnetic circular dichroism of…
When using Wannier functions to study the electronic structure of multi-parameter Hamiltonians $H^{(\boldsymbol k,\bf \lambda)}$ carrying a dependence on crystal momentum $\boldsymbol k$ and an additional periodic parameter $\bf\lambda$,…
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…