Related papers: Symmetry-adapted Wannier functions in the maximal …
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 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…
The localization problem in a wireless sensor network is to determine the coordination of sensor nodes using the known positions of some nodes (called anchors) and corresponding noisy distance measurements. There is a variety of different…
We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this purpose, we calculate the exciton Hamiltonian, which…
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,…
We consider the problem of distributed estimation under the Bayesian criterion and explore the design of optimal quantizers in such a system. We show that, for a conditionally unbiased and efficient estimator at the fusion center and when…
We give a constructive proof for the existence of an $N$-dimensional Bloch basis which is both smooth (real analytic) and periodic with respect to its $d$-dimensional quasi-momenta, when $1\leq d\leq 2$ and $N\geq 1$. The constructed Bloch…
A development and an application of the localized function method based on the Galerkin method applying a set of Sine functions to approximate the unknown mode fields of the localized modes propagating along the photonic crystal fibres is…
We propose an algorithm for the Wireless Sensor Network localization problem, which is based on the well-known algorithmic framework of Alternating Minimization. We start with a non-smooth and non-convex minimization, and transform it into…
Maximally localized Wannier functions use the gauge freedom of Bloch wavefunctions to define the optimally smooth subspace with matrix elements that depend smoothly on crystal momentum. The associated Wannier functions are real-space…
Moving mesh methods provide an efficient way of solving partial differential equations for which large, localised variations in the solution necessitate locally dense spatial meshes. In one-dimension, meshes are typically specified using…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
Within this paper we outline a method able to generate truly minimal basis sets which describe either a group of bands, a band, or even just the occupied part of a band accurately. These basis sets are the so-called NMTOs, Muffin Tin…
The DFT/vdW-QHO-WF method, recently developed to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function…
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…
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 comparative numerical study for three functionals used for variational mesh adaptation. One of them is a generalisation of Winslow's variable diffusion functional while the others are based on equidistribution and alignment.…
We describe a robust method for determining Pipek-Mezey (PM) Wannier functions (WF), recently introduced by J\'onsson et al. (J. Chem. Theor. Chem. 2017, 13, 460), which provide some formal advantages over the more common Boys (also known…
Motivated by comparing the convergence behavior of Gegenbauer projections and best approximations, we study the optimal rate of convergence for Gegenbauer projections in the maximum norm. We show that the rate of convergence of Gegenbauer…
We propose a patchwise local Fourier extension method for approximating smooth functions on general two dimensional domains with curved boundaries. The domain is embedded into a Cartesian background grid and decomposed into rectangular…