Related papers: Meta-optimization of maximally-localized Wannier f…
Smoothed Wigner transforms have been used in signal processing, as a regularized version of the Wigner transform, and have been proposed as an alternative to it in the homogenization and / or semiclassical limits of wave equations. We…
In this article new bounds on weighted p-norms of ambiguity functions and Wigner functions are derived. Such norms occur frequently in several areas of physics and engineering. In pulse optimization for Weyl--Heisenberg signaling in…
Complex phenomena are generally modeled with sophisticated simulators that, depending on their accuracy, can be very demanding in terms of computational resources and simulation time. Their time-consuming nature, together with a typically…
Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is a long-standing challenge for density functional theory. The recently proposed Wannier-localized optimally-tuned screened range-separated hybrid…
In this work a framework for quantum transport simulation from first principles is introduced, focusing on the coherent case. The model is based on the non-equilibrium Green's function (NEGF) formalism and maximally localized Wannier…
We present an implementaion of interface between the full-potential linearized augmented plane wave package Wien2k and the wannier90 code for the construction of maximally localized Wannier functions. The FORTRAN code and a documentation is…
We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…
This work presents a machine learning approach to optimize the energy efficiency (EE) in a multi-cell wireless network. This optimization problem is non-convex and its global optimum is difficult to find. In the literature, either simple…
In this paper we present calculations on the electronic band structure of a two-dimensional lateral superlattice subject to a perpendicular magnetic field by employing a projection operator technique based on the ray-group of…
Nonlocal modeling has drawn more and more attention and becomes steadily more powerful in scientific computing. In this paper, we demonstrate the superiority of a first-principle nonlocal model -- Wigner function -- in treating singular…
We present a computational framework for efficient optimization-based "inverse design" of large-area "metasurfaces" (subwavelength-patterned surfaces) for applications such as multi-wavelength and multi-angle optimizations, and…
Maximizing submodular functions under cardinality constraints lies at the core of numerous data mining and machine learning applications, including data diversification, data summarization, and coverage problems. In this work, we study this…
Recent advances in machine learning establish the ability of certain neural-network architectures called neural operators to approximate maps between function spaces. Motivated by a prospect of employing them in fundamental physics, we…
A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn's method and L\"owdin method such that…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…
We develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 1771 materials, and we create a database with the resulting…
We present first-principles calculations of optimally localized Wannier functions for Cu and use these for an ab-initio determination of Hubbard (Coulomb) matrix elements. We use a standard linearized muffin-tin orbital calculation in the…
In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered…
Adaptive optimizers like AdamW apply uniform hyperparameters across all parameter groups, ignoring heterogeneous optimization dynamics across layers and modules. We address this limitation by proposing MetaAdamW - a new optimizer that…
Optimal resource allocation in modern communication networks calls for the optimization of objective functions that are only accessible via costly separate evaluations for each candidate solution. The conventional approach carries out the…