Related papers: Selectively Localized Wannier Functions
In designing and optimizing new-generation nanomaterials and related quantum devices, dissipation versus decoherence phenomena are often accounted for via local scattering models, such as relaxation-time and Boltzmann-like schemes. Here we…
We study functions whose time-frequency content are concentrated in a compact region in phase space using time-frequency localization operators as a main tool. We obtain approximation inequalities for such functions using a finite linear…
While many geological and geophysical processes such as the melting of icecaps, the magnetic expression of bodies emplaced in the Earth's crust, or the surface displacement remaining after large earthquakes are spatially localized, many of…
We derived explicit expressions of symmetry operators on Wannier basis, and implemented these operators in WannSymm software. Based on this implementation, WannSymm can i) symmetrize the real-space Hamiltonian output from Wannier90 code,…
The location of electrons governs phenomena ranging from chemical bonding and electric polarization to the topological classification of band insulators and the emergence of correlated states in quantum matter. While a prescription exists…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
For the filtering of peaks in periodic signals, we specify polynomial filters that are optimally localized in space. The space localization of functions having an expansion in terms of orthogonal polynomials is thereby measured by a…
Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
Quasicrystals are long-range ordered, yet not periodic, and thereby present a fascinating challenge for condensed matter physics, as one cannot resort to the usual toolbox based on Bloch's theorem. Here, we present a numerical method for…
We review several results related to the problem of a quantum particle in a random environment. In an introductory part, we recall how several functionals of the Brownian motion arise in the study of electronic transport in weakly…
A new implementation is proposed for including van der Waals (vdW) interactions in Density Functional Theory (DFT) using the Maximally-Localized Wannier functions (MLWFs), which is free from empirical parameters. With respect to the…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have been shown to yield highly accurate fundamental band gaps,…
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…
This work presents a physics-informed neural network approach bridging deep-learning force field and electronic structure simulations, illustrated through twisted two-dimensional large-scale material systems. The deep potential molecular…
In the recent paper [J. Funct. Anal. {\bf 259} (2010)], Naor and Tao introduce a new class of measures with a so-called micro-doubling property and present, via martingale theory and probability methods, a localization theorem for the…
In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a basis set in which each local orbital is…