相关论文: Automated all-functionals infrared and Raman spect…

Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…

For Hill's equation on [0,infinity) we prove new characterizations of the spectral function rho(lambda) and the spectral density function f(lambda) based on analysis involving a companion system of first order differential equations in…

A general strategy is formulated for computing bound state spectra in the framework of functional renormalisation group (FRG). Dynamical "coordinates" characterising bound states are introduced as coupling parameters in the $n$-point…

Hyperspectral imaging has become a significant source of valuable data for astronomers over the past decades. Current instrumental and observing time constraints allow direct acquisition of multispectral images, with high spatial but low…

We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally-tuned range-separated hybrid density functional theory. The approach, which is fully couched within the formal framework of…

Hyperspectral imaging is useful for applications ranging from medical diagnostics to agricultural crop monitoring; however, traditional scanning hyperspectral imagers are prohibitively slow and expensive for widespread adoption. Snapshot…

Raman microscopy is a powerful method combining non-invasiveness with no special sample preparation. Because of this remarkable simplicity, it has been widely exploited in many fields, ranging from life and materials sciences, to…

Accurate estimates of Instrument Spectral Response Functions (ISRFs) are crucial in order to have a good characterization of high resolution spectrometers. Spectrometers are composed of different optical elements that can induce errors in…

We present an efficient implementation of the PBE0 hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise…

We develop a strategy that integrates machine learning and first-principles calculations to achieve technical accurate predictions of infrared spectra. Specifically, the methodology allows to predict infrared spectra for complex systems at…

We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…

We propose a novel biophysical and dichromatic reflectance model that efficiently characterises spectral skin reflectance. We show how to fit the model to multispectral face images enabling high quality estimation of diffuse and specular…

Implicit Neural Representations (INRs) have emerged as a paradigm in knowledge representation, offering exceptional flexibility and performance across a diverse range of applications. INRs leverage multilayer perceptrons (MLPs) to model…

Near Infrared (NIR) spectroscopy is widely used in industrial quality control and automation to test the purity and grade of items. In this research, we propose a novel sensorized end effector and acquisition strategy to capture spectral…

Functional Spectral Imaging (FSI) models image formation as the recovery of tissue surrogates such as density and stiffness from spectral perturbations of a self-adjoint elliptic operator. Rather than relying on reflectivity or relaxation…

Molecular spectroscopy in the mid-infrared portion of the electromagnetic spectrum (3--25 um) has been a cornerstone interdisciplinary analytical technique widely adapted across the biological, chemical, and physical sciences. Applications…

Raman spectroscopy of graphene is reviewed from a theoretical perspective. After an introduction of the building blocks (electronic band structure, phonon dispersion, electron-phonon interaction, electron-light coupling), Raman intensities…

Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Though powerful in principle, these formulations need to deal with dynamical…

We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…

Bottom-up approaches allow the production of ultra-narrow and atomically precise graphene nanoribbons (GNRs), with electronic and optical properties controlled by the specific atomic structure. Combining Raman spectroscopy and ab-initio…