Related papers: Localised Wannier functions in metallic systems
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…
The ability to tune the gaps of direct bandgap materials has tremendous potential for applications in the fields of LEDs and solar cells. However, lack of reproducibility of bandgaps due to quantum confinement observed in experiments on…
The paper presents the group theory of best localized and symmetry-adapted Wannier functions in a crystal of any given space group G or magnetic group M. Provided that the calculated band structure of the considered material is given and…
This note mainly concerns the binomial power function, defined as $(1+x^q)^{r}$. We construct systems of polynomials related to non-local approximation, which allows us to establish the density results on $C[a,b]$, where $a,b\in\mathbb{R}$.…
We investigate the possibility of constructing exponentially localized composite Wannier bases, or equivalently smooth periodic Bloch frames, for 3-dimensional time-reversal symmetric topological insulators, both of bosonic and of fermionic…
When the first four spectral moments are considered, spectral features missing in standard Kohn-Sham (KS) density-functional theory (DFT), such as upper and lower Hubbard bands, as well as spectral satellite peaks, can be described, and the…
The field of an evanescent wave in a space with a thin metal layer is explored. The wave number of the evanescent wave exceeds many times the wave number of a uniform plane wave in adjoining gaps. In agreement with the results of the…
Quantum Entanglement plays an ubiquitous role in theoretical physics, from the characterization of novel phases of matter to understanding the efficacy of numerical algorithms. As such, there have been extensive studies on the entanglement…
Maximally localized Wannier functions (MLWFs) are conventionally constructed by iteratively minimizing a spread functional over a high-dimensional gauge landscape. In this work, we present a non-variational constructive algorithm that…
It is shown that a band limited function on a non-compact symmetric space can be reconstructed in a stable way from some countable sets of values of its convolution with certain distributions of compact support. A reconstruction method in…
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 have adapted the maximally-localized Wannier function approach of [I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2002)] to the density functional theory based Siesta method [J. M. Soler et al., J. Phys.: Cond. Mat. 14,…
Transcendental functions, such as exponentials and logarithms, appear in a broad array of computational domains: from simulations in curvilinear coordinates, to interpolation, to machine learning. Unfortunately they are typically expensive…
Sampling theory in spaces other than the space of band-limited functions has recently received considerable attention. This is in part because the band-limitedness assumption is not very realistic in many applications. In addition,…
We show that if the Wigner function of a (possibly mixed) quantum state decays toward infinity faster than any polynomial in the phase space variables $x$ and $p$, then so do all of its derivatives, i.e., it is a Schwartz function on phase…
We present a method to compute high-order derivatives of the total energy which can be used in the framework of density functional theory. We provide a proof of the $2n+1$ theorem for a general class of energy functionals in which the…
The ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurately predict the ionization potential in the small molecule…
For gapped periodic systems (insulators), it has been established that the insulator is topologically trivial (i.e., its Chern number is equal to $0$) if and only if its Fermi projector admits an orthogonal basis with finite second moment…
The first article in a two-part series (the second article being [arXiv:2205.13197]) assumes a weak local energy decay estimate holds and proves that solutions to the linear wave equation with variable coefficients in $\mathbb R^{1+3}$,…
Wave motion in a continuous elastic rod with a periodically attached inertial-amplification mechanism is investigated. The mechanism has properties similar to an "inerter" typically used in vehicle suspensions, however here it is…