Cramer-Karhunen-Loeve representation and harmonic principal component analysis of functional time series

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Spectra of non-regular elements in irreducible representations of simple algebraic groups

We study the spectra of non-regular semisimple elements in irreducible representations of simple algebraic groups. More precisely, we prove that if G is a simply connected simple linear algebraic group and φ : G → GL(V ) is a non-trivial irreducible repres ...

2021

Physics-Inspired Structural Representations for Molecules and Materials

Michele Ceriotti, Félix Benedito Clément Musil, Andrea Grisafi

The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic-scale structure of matter and its properties, involves transforming the Cartesian coordinates of the atom ...

AMER CHEMICAL SOC2021

Pure Isotropic Proton Solid State NMR

David Lyndon Emsley, Pinelopi Moutzouri, Daria Torodii, Bruno Simões de Almeida

Resolution in proton solid state magic angle sample spinning (MAS) NMR is limited by the intrinsically imperfect nature of coherent averaging induced by either MAS or multiple pulse sequence methods. Here, we suggest that instead of optimizing and perfecti ...

2021

Irvsp: To obtain irreducible representations of electronic states in the VASP

Quansheng Wu, Ziyi Wang

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 (e.g. WAVECAR) ...

ELSEVIER2021

Spectral Measurement and Classification in the Era of Big Data

Marilyne Andersen, Forrest Simon Webler

The measurement and classification of light is essential across many scientific disciplines. Devices used to measure light range from the highly precise scanning spectroradiometers to the more practical compact multichannel filter-array type imaging sensor ...

2021

SiML: Sieved Maximum Likelihood for Array Signal Processing

Paul Hurley, Matthieu Martin Jean-André Simeoni

Stochastic Maximum Likelihood (SML) is a popular direction of arrival (DOA) estimation technique in array signal processing. It is a parametric method that jointly estimates signal and instrument noise by maximum likelihood, achieving excellent statistical ...

2021

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