Related papers: Automated all-functionals infrared and Raman spect…
We present a conceptually simple and technically straightforward method for calculating photoelectron wavefunctions that is easily integrable with standard wavefunction-based density-functional-theory packages. Our method is based on the…
Graphene has extraordinary mechanical and electronic properties, making it a promising material for membrane based nanoelectromechanical systems (NEMS). Here, chemical-vapor-deposited graphene is transferred onto target substrates to…
The emergence of angle-resolved photoemission spectroscopy (ARPES) made it possible to observe electronic dispersion directly as a spectral function map. On the other hand, a spectral function map can be obtained theoretically, for example,…
The computation of integrals is a fundamental task in the analysis of functional data, which are typically considered as random elements in a space of squared integrable functions. Borrowing ideas from recent advances in the Monte Carlo…
Observed optical reflectivity in the infrared spectral region is compared with theoretical predictions in a strongly coupled electron-phonon system. Starting from a Froehlich Hamiltonian, the spectral functions and their temperature…
The Intelligent Fault Diagnosis of rotating machinery currently proposes some captivating challenges. Although results achieved by artificial intelligence and deep learning constantly improve, this field is characterized by several open…
A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…
Mid-InfraRed spectroscopy is a promising label-free technique that can offer insights into morphological and pathological alterations in biological tissues at the molecular level. Owing to the development of the Fourier Transform InfraRed…
Undoubtedly, Raman spectroscopy is one of the most elaborated spectroscopy tools in materials science, chemistry, medicine and optics. However, when it comes to the analysis of nanostructured specimens, accessing the Raman spectra resulting…
Multi-spectral imaging, which simultaneously captures the spatial and spectral information of a scene, is widely used across diverse fields, including remote sensing, biomedical imaging, and agricultural monitoring. Here, we introduce a…
Converting the medium infrared field to the visible band is an effective image detection method. We propose a comprehensive theory of image up-conversion under continuous optical pumping, and discuss the relationship between the…
We report on the development of a compact (volume $\approx$ 100\:cm$^3$), multimode diffraction-limited Raman spectrograph and probe designed to be compact as possible. The spectrograph uses `off the shelf' optics, a custom 3D-printed…
In an era of unprecedented deluge of (mostly unstructured) data, graphs are proving more and more useful, across the sciences, as a flexible abstraction to capture complex relationships between complex objects. One of the main challenges…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…
Spectral variability is one of the major issue when conducting hyperspectral unmixing. Within a given image composed of some elementary materials (herein referred to as endmember classes), the spectral signature characterizing these classes…
The term "Active Plasma Resonance Spectroscopy" refers to a class of diagnostic methods which employ the ability of plasmas to resonate on or near the plasma frequency. The basic idea dates back to the early days of discharge physics: An…
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…
In this paper we study the question of effective field assignment to measured or nonperturbatively calculated spectral functions. The straightforward procedure is to approximate it by a sum of independent Breit-Wigner resonances, and assign…
Spatial Frequency Domain Imaging can map tissue scattering and absorption properties over a wide field of view, making it useful for clinical applications such as wound assessment and surgical guidance. This technique has previously…