Related papers: Approximating Maximally Localized Wannier Function…
Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging…
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis…
The semiclassical Schr\"{o}dinger equation with multiscale and random potentials often appears when studying electron dynamics in heterogeneous quantum systems. As time evolves, the wavefunction develops high-frequency oscillations in both…
We construct efficient approximations for the eigenfunctions of non-self-adjoint Schroedinger operators in one dimension. The same ideas also apply to the study of resonances of self-adjoint Schroedinger operators which have dilation…
The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…
The localization properties of eigenfunctions for two interacting particles in the one-dimensional Anderson model are studied for system sizes up to $N=5000$ sites corresponding to a Hilbert space of dimension $\approx 10^7$ using the Green…
Construction of maximally localized Wannier functions (MLWFs) has been implemented within the linear combination of pseudo-atomic orbital (LCPAO) method. Detailed analysis using MLWFs is applied to three closely related materials, single…
Exponentially-localized Wannier functions (ELWFs) are an orthonormal basis of the Fermi projection of a material consisting of functions which decay exponentially fast away from their maxima. When the material is insulating and crystalline,…
We study $d$-dimensional scalar field theory in the Local Potential Approximation of the functional renormalization group. Sturm-Liouville methods allow the eigenoperator equation to be cast as a Schrodinger-type equation. Combining…
Landscape functions are a popular tool used to provide upper bounds for eigenvectors of Schr\"odinger operators on domains. We review some known results obtained in the last ten years, unify several approaches used to achieve such bounds,…
We present an alternative formalism for calculating the maximally localized Wannier functions in crystalline solids, obtaining an expression which is extremely simple and general. In particular, our scheme is exactly invariant under…
In this work we develop some automatic procedures for computing high order polynomial expansions of local (un)stable manifolds for equilibria of differential equations. Our method incorporates validated truncation error bounds, and…
We consider an arbitrary square integrable function $F$ on the phase space and look for the Wigner function closest to it with respect to the $L^2$ norm. It is well known that the minimizing solution is the Wigner function of any…
This paper presents a method for computing eigenvalues and eigenvectors for some types of nonlinear eigenvalue problems. The main idea is to approximate the functions involved in the eigenvalue problem by rational functions and then apply a…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained…
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…
The maximally localized Wannier functions play a very important role in the study of chemical bonding, ballistic transport and strongly-correlated system, etc. A significant development in this branch was made in 1997 and conjectured that…
This article addresses the microlocalization of eigenfunctions for the semiclassical Schr\"odinger operator $-h^2\Delta+V$ on closed Riemann surfaces with real bounded potentials. Our primary aim is to establish quantitative bounds on the…
In this work, we consider the approximation of Hilbert space-valued meromorphic functions that arise as solution maps of parametric PDEs whose operator is the shift of an operator with normal and compact resolvent, e.g. the Helmholtz…