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

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…

We reduce Dirac's spinor formalism for a spin 1/2 particle to a complex wavefunction description in curved spacetimes. We consider a localized fermionic particle in curved spacetimes and perform an expansion in terms of the acceleration and…

In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximation of the eigenfunctions. In conjunction with the use of…

In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…

We formulate and derive a generalization of an orthogonal rational-function basis for spectral expansions over the infinite or semi-infinite interval. The original functions, first presented by Wiener are a mapping and weighting of the…

We report a $k$-point extension of the second-order co-iterative augmented Hessian (CIAH) algorithm, termed $k$-CIAH, for Pipek-Mezey (PM) localization of Wannier functions (WFs). By exploiting an efficient evaluation of the Hessian-vector…

The analysis of whole-sky galaxy surveys commonly suffers from the problems of shot-noise and incomplete sky coverage (e.g. at the Zone of Avoidance). The orthogonal set of spherical harmonics is utilized here to expand the observed galaxy…

This paper presents an evaluation of the wave function coefficients for conformally coupled scalars at both one and two-loop levels at leading order in the coupling constant, in momentum space. We take cues from time-dependent interactions…

We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions…

Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend a choice of unitary transform known as a gauge…

Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…

Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…

We present a rapidly convergent scheme for computing globally optimal Wannier functions of isolated single bands for matrix models in two dimensions. The scheme proceeds first by constructing provably exponentially localized Wannier…

We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…

To address the challenges in learning deep generative models (e.g.,the blurriness of variational auto-encoder and the instability of training generative adversarial networks, we propose a novel deep generative model, named…

We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…

Exploiting continuity properties of Fourier multipliers on modulation spaces and Wiener amalgam spaces, we study the Cauchy problem for the NLW equation. Local wellposedness for rough data in modulation spaces and Wiener amalgam spaces is…

Multi-dimensional Fourier transforms are key mathematical building blocks that appear in a wide range of applications from materials science, physics, chemistry and even machine learning. Over the past years, a multitude of software…

Quantifying materials' dynamical responses to external electromagnetic fields is central to understanding their physical properties. Here we present an implementation of the density functional perturbation theory for the computation of…

We present an upgraded formula for Wigner function and spin polarization of fermions emitted by a relativistic fluid at local thermodynamic equilibrium at the decoupling which improves the one obtained in refs. [1, 2] and used in numerical…