相关论文: Wien2wannier: From linearized augmented plane wave…

We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…

Available laser technology is opening the possibility of testing QED experimentally in the so-called strong-field regime. This calls for developing theoretical tools to investigate strong-field QED processes in electromagnetic fields of…

Full Waveform Inversion (FWI) stands as a nonlinear, high-resolution technology for subsurface imaging via surface-recorded data. This paper introduces an augmented Lagrangian dual formulation for FWI, rooted in the viewpoint that Lagrange…

Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…

Millimeter-wave links are of a line-of-sight nature. Hence, multiple-input multiple-output (MIMO) systems operating in the millimeter-wave band may not achieve full spatial diversity or multiplexing. In this paper, we utilize reconfigurable…

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,…

Exponentially-localized Wannier functions are a basis of the Fermi projection of a Hamiltonian consisting of functions which decay exponentially fast in space. In two and three spatial dimensions, it is well understood for periodic…

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 $\bf\lambda$,…

It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…

In this paper the salient features of the Plane Wave Expansion (PWE) method and the mixed variational technique are combined for the fast eigenvalue computations of arbitrarily complex phononic unit cells. This is done by expanding the…

Despite initiatives to improve the quality of scientific codes, there still is a large presence of legacy code. Such code often needs to implement a lot of functionality under time constrains, sacrificing quality. Additionally, quality is…

Many quantum systems admit an explicit analytic Fourier space expansion, besides the usual analytic Schrodinger configuration space representation. We argue that the use of weighted orthonormal polynomial expansions for the physical states…

This paper introduces a weighted generalized inverse framework for Fourier extensions, designed to suppress spurious oscillations in the extended region while maintaining high approximation accuracy on the original interval. By formulating…

We present a spectrally accurate fast algorithm for evaluating the solution to the scalar wave equation in free space driven by a large collection of point sources in a bounded domain. With $M$ sources temporally discretized by $N_t$ time…

Recently, a unified framework for adaptive kernel based signal processing of complex data was presented by the authors, which, besides offering techniques to map the input data to complex Reproducing Kernel Hilbert Spaces, developed a…

In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…

Scattering amplitudes at loop level can be reduced to a basis of linearly independent Feynman integrals. The integral coefficients are extracted from generalized unitarity cuts which define algebraic varieties. The topology of an algebraic…

We provide a framework to approximate the 2-Wasserstein distance and the optimal transport map, amenable to efficient training as well as statistical and geometric analysis. With the quadratic cost and considering the Kantorovich dual form…

The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed)…

We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…