Related papers: Stochastic GW with the Orthogonalized Projector Au…
A Projector Augmented Wave (PAW) atomic data file is needed to be generated for each element, and plays in the PAW method the role of the pseudopotential file for norm-conserving (NC) or ultra-soft (US) plane wave calculations. In this…
Comparing structured data from possibly different metric-measure spaces is a fundamental task in machine learning, with applications in, e.g., graph classification. The Gromov-Wasserstein (GW) discrepancy formulates a coupling between the…
We present a quasiparticle self-consistent $GW$ (QSGW) implementation for periodic systems based on crystalline Gaussian basis sets. Our QSGW approach is based on a full-frequency analytic continuation GW scheme with Brillouin zone sampling…
The periodic standing wave (PSW) method for the binary inspiral of black holes and neutron stars computes exact numerical solutions for periodic standing wave spacetimes and then extracts approximate solutions of the physical problem, with…
We extend the stochastic GW (sGW) formalism to fully spin-polarized systems, encompassing both collinear and non-collinear spin configurations. For non-collinear systems-where Kohn-Sham states are complex two-component spinors-we develop a…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
Sparse inducing points have long been a standard method to fit Gaussian processes to big data. In the last few years, spectral methods that exploit approximations of the covariance kernel have shown to be competitive. In this work we…
We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and the fully self-consistent GW (scGW) approach. To ensure an…
Small-Signal Stability Constrained Optimal Power Flow (SSSC-OPF) can provide additional stability measures and control strategies to guarantee the system to be small-signal stable. However, due to the nonsmooth property of the spectral…
The use of spectral projection based methods for simulation of a stochastic system with discontinuous solution exhibits the Gibbs phenomenon, which is characterized by oscillations near discontinuities. This paper investigates a dynamic…
Approximate Message Passing (AMP) is an efficient iterative parameter-estimation technique for certain high-dimensional linear systems with non-Gaussian distributions, such as sparse systems. In AMP, a so-called Onsager term is added to…
Chip-based optical amplifiers can significantly expand the functionalities of photonic devices. In particular, optical-parametric amplifiers (OPAs), with engineerable gain-spectra, are well-suited for nonlinear-photonic applications.…
The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed-up plane-wave basis set electronic structure calculations. However, PAW involves approximations…
We present an overarching framework for stable spectral methods on a triangle, defined by a multivariate W-system and based on orthogonal polynomials on the triangle. Motivated by the Koornwinder orthogonal polynomials on the triangle, we…
The collection of individually resolvable gravitational wave (GW) events makes up a tiny fraction of all GW signals which reach our detectors, while most lie below the confusion limit and go undetected. Like voices in a crowded room, the…
In this article, we develop and analyse a new spectral method to solve the semi-classical Schr\"odinger equation based on the Gaussian wave-packet transform (GWPT) and Hagedorn's semi-classical wave-packets (HWP). The GWPT equivalently…
The use of multitaper estimates for spectral proper orthogonal decomposition (SPOD) is explored. Multitaper and multitaper-Welch estimators that use discrete prolate spheroidal sequences (DPSS) as orthogonal data windows are compared to the…
We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded…
The Gromov-Wasserstein (GW) problem, a variant of the classical optimal transport (OT) problem, has attracted growing interest in the machine learning and data science communities due to its ability to quantify similarity between measures…
We present a constrained Random Phase Approximation (cRPA) method, termed spectral cRPA (s-cRPA), and compare it to established cRPA approaches for Scandium and Copper by varying the 3d shell filling. The s-cRPA method generally produces…