相关论文: Automated all-functionals infrared and Raman spect…
Interpreting spectroscopy data is a critical bottleneck in automating chemical research and industrial characterization. Particularly within infrared (IR) spectroscopy, identifying compounds in complex, liquid-phase chemical mixtures…
Raman spectroscopy is a widely used, powerful, and nondestructive tool for studying the vibrational properties of bulk and low-dimensional materials. Raman spectra can be simulated using first-principles methods, but due to the high…
Spectral measurements in the infrared (IR) optical range provide unique fingerprints of materials which are useful for material analysis, environmental sensing, and health diagnostics. Current IR spectroscopy techniques require the use of…
Raman spectroscopy is an important characterization tool with diverse applications in many areas of research. We propose a machine learning method for predicting polarizabilities with the goal of providing Raman spectra from molecular…
We present a practical method to compute the vibrational resonant Raman spectra in solids with delocalized excitations. We apply this approach to the study of tetrahedrous amorphous carbon. We determine the vibrational eigenmodes and…
A method is presented for the unbiased numerical computation of two-particle response functions of correlated electron materials via a solution of the dynamical mean-field equations in the presence of a perturbing field. The power of the…
Raman spectroscopy is widely used across scientific domains to characterize the chemical composition of samples in a non-destructive, label-free manner. Many applications entail the unmixing of signals from mixtures of molecular species to…
Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multipoint correlation function expressions are derived for both…
Implicit Neural Representations (INRs) employ neural networks to represent continuous functions by mapping coordinates to the corresponding values of the target function, with applications e.g., inverse graphics. However, INRs face a…
We present results of Raman spectroscopic studies of urine to determine the suitability of near-infrared Raman spectroscopy for quantitative estimation of urinary urea. The Raman spectra were acquired from the urine samples with an inbuilt…
This contribution investigates the connection between isogeometric analysis and integral equation methods for full-wave electromagnetic problems up to the low-frequency limit. The proposed spline-based integral equation method allows for an…
This study analyzed the optical techniques for high resolution, low-noise spectroscopy of a hyperfine structure (HFS) made of ytterbium-isotope 171 ions ($^{171}\mathrm{Yb}^{3+}$:$\mathrm{Y}_2\mathrm{SiO}_5$). Large energy spacings in…
Hyperspectral microscopy is an imaging technique that provides spectroscopic information with high spatial resolution. When applied in the relevant wavelength region, such as in the infrared (IR), it can reveal a rich spectral fingerprint…
Photometric Stereo methods seek to reconstruct the 3d shape of an object from motionless images obtained with varying illumination. Most existing methods solve a restricted problem where the physical reflectance model, such as Lambertian…
Raman spectroscopy is a label-free, chemically specific optical technique which provides detailed information about the chemical composition and structure of the excited analyte. Because of this, there is growing research interest in…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
Infrared vibrational spectroscopy in the gas phase has emerged as a powerful tool to determine complex molecular structures with Angstrom accuracy. Among the different approaches IRMPD (InfraRed Multiple Photon Dissociation), which requires…
Inelastic light scattering is an intensively used tool in the study of electronic properties of solids. Triggered by the discovery of high temperature superconductivity in the cuprates and by new developments in instrumentation, light…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
Femtosecond laser fabrication enables the creation of a wide range of devices, but its scalability and yield can be limited by the lack of real-time, in-situ monitoring tools. In particular, there is a strong need for metrics that directly…