Related papers: Accuracy of approximate methods for the calculatio…
We compare the performance of an approach using real frequency dependent polarizability to compute optical absorption spectra to linear-response time-dependent density functional theory (TD-DFT) for small organic dyes, oligomers of…
When calculating the optical absorption spectra of molecular crystals from first principles, the influence of the crystalline environment on the excitations is of significant importance. For such systems, however, methods to describe the…
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…
Fluorescence Correlation Spectroscopy (FCS) yields measurement parameters (number of molecules, diffusion time) that characterize the concentration and kinetics of fluorescent molecules within a supposedly known observation volume. Absolute…
IR microspectroscopy of single biological cells is challenged by strong light scattering, which produces baseline effects and peak distortions in the IR spectra and hinders the direct extraction of chemical information. Current methods for…
Spectroscopic investigations provide important insights into the composition of luminescence emissions relevant to trapped-charge dating of sediments. Accurate wavelength calibration and a correction for the wavelength-dependent detection…
We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require…
A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham…
Fourier transform spectroscopy based on incoherent light sources is a well-established tool in research fields from molecular spectroscopy and atmospheric monitoring to material science and biophysics. It provides broadband molecular…
We combine the coherent modified Redfield theory (CMRT) with the equation of motion-phase matching approach (PMA) to calculate two-dimensional photon echo spectra for photoactive molecular complexes with an intermediate strength of the…
Measuring the physical properties of galaxies such as redshift frequently requires the use of Spectral Energy Distributions (SEDs). SED template sets are, however, often small in number and cover limited portions of photometric color space.…
We present a method for computing optical absorption spectra by means of a Bethe-Salpeter equation approach, which is based on a conserving linear response calculation for electron-hole coherences in the presence of an external…
In this paper, we have established the couple system of a spectroscope, CCD and computer and proposed a method of the rapid measurement on spectral characteristics such as central wavelengths, relative intensities, sensitivity lines and the…
This paper provides an overview of the PACS photometer flux calibration concept, in particular for the principal observation mode, the scan map. The absolute flux calibration is tied to the photospheric models of five fiducial stellar…
A new method is developed for estimating photometric redshifts, using realistic template SEDs, extending over four decades in wavelength (i.e from 0.05 $\mu m$ to 1 mm). The SEDs are constructed for four different spectral types of galaxies…
A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is presented that requires only the straightforward solution of a stochastic differential equation. The approach converges rapidly…
The accuracy of quantitative absorption spectroscopy depends on correctly distinguishing molecular absorption signatures in a measured transmission spectrum from the varying intensity or "baseline" of the light source. Baseline correction…
Linear and non-linear spectroscopies are powerful tools used to investigate the energetics and dynamics of electronic excited states of both molecules and crystals. While highly accurate \emph{ab initio} calculations of molecular spectra…
Many applications seek to measure a sample's absorption coefficient spectrum to retrieve the chemical makeup. Many real world samples are optically turbid, causing scattering confounds which many commercial spectrometers cannot address.…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…