Related papers: Partly Occupied Wannier Functions
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…
The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…
Recent development on fractional Chern insulators and proximate phases call for a real space representation of isolated Chern bands. Here we propose a new method for a general construction of optimally localized Wannier functions from such…
Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT…
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…
We propose a variational wavefunction containing parameters to tune the probabilities of all the possible onsite configurations for the periodic Anderson model. We call it the full onsite-correlation wavefunction (FOWF). This is a simple…
Position scaling-eigenfunctions are generated by transforming compactly supported orthonormal scaling functions and utilized for faster alternatives to maximally localized Wannier functions (MLWFs). The position scaling-eigenfunctions are…
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…
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 review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…
With its monoelemental composition, various crystalline forms and an inherently strong spin-orbit coupling, bismuth has been regarded as an ideal prototype material to expand our understanding of topological electronic structures. In…
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…
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…
Wannier functions have become a powerful tool in the electronic structure calculations of extended systems. The generalized Pipek-Mezey Wannier functions exhibit appealing characteristics (e.g., reaching an optimal localization and the…
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 $\bf\lambda$,…
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…
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…
We present a new scheme for the construction of highly localized lattice Wannier functions. The approach is based on a heuristic criterion for localization and takes the symmetry constraints into account from the start. We compare the local…
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…
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…