Related papers: An Extended Mixed Quantum/Classical Approach for Q…
A mixed semiclassical initial value representation expression for spectroscopic calculations is derived. The formulation takes advantage of the time-averaging filtering and the hierarchical properties of different trajectory based…
We have developed a conceptually new type of ellipsometry which allows the determination of the complex refractive index by simultaneously measuring the unpolarized normal-incidence reflectivity relative to the vacuum and to another…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
While traditional audio visualization methods depict amplitude intensities vs. time, such as in a time-frequency spectrogram, and while some may use complex phase information to augment the amplitude representation, such as in a reassigned…
We establish the spectral line shape of orbital excitations created by resonant inelastic X-ray scattering for the model Mott insulator CoO. Improved experimental energy resolution reveals that the line shapes are strikingly different from…
The lack of a mechanistic framework for chemical reactions forming inorganic extended solids presents a challenge to accelerated materials discovery. We demonstrate here a combined computational and experimental methodology to tackle this…
We propose a new compressive imaging method for reconstructing 2D or 3D objects from their scattered wave-field measurements. Our method relies on a novel, nonlinear measurement model that can account for the multiple scattering phenomenon,…
We combine the observable-based formalism (KMOC), the analytic properties of the scattering amplitude, generalised unitarity and the heavy-mass expansion with a newly introduced IBP reduction for Fourier integrals, to provide an efficient…
In this article we propose a numerical algorithm to compute the intensity and polarization of a polychromatic electromagnetic radiation crossing a medium with graded refractive index and modeled by the Vector Radiative Refractive Transfer…
It is shown that in polar geometry and normal incidence the 2x2 matrix technique - as discussed in detail in a preceeding paper [Phys. Rev. B 65, 144448 (2002)] - accounts correctly for multiple reflections and optical interferences, and…
Together with the 74 lines belonging to (0,9,0)-(0,0,0) band, the high-resolution absorption spectrum of H2O+ was observed in the visible region of 16680 -17300 (cm-1) using optical heterodyne magnetic rotation enhanced velocity modulation…
The optical spectrum of liquid water is analyzed by subsystem time-dependent density functional theory. We provide simple explanations for several important (and so far elusive) features. Due to the disordered environment surrounding each…
The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/$\epsilon$, adding harmonic potential U(r) in all bonds and harmonic potential U({\theta}) in the angle formed by the hydrogens and oxygen atoms of the…
Poly(methyl methacrylate), PMMA, is a popular polymer for optical applications due to its superior transmission and reflection. However, its optical properties in the ultraviolet regime still need to be thoroughly studied. Using the…
In this study we describe lab experiments on determining the above water reflectance Rrs coefficient, and the water attenuation coefficient Kd for fresh water. Different types of screens (totally absorbent, gray, etc.) were submerged in…
The eigenvalue spectrum of the fractional quantum harmonic oscillator is calculated numerically solving the fractional Schr\"odinger equation based on the Riemann and Caputo definition of a fractional derivative. The fractional approach…
We investigate on the procedure of extracting a "spectral density" from mixed QM/MM calculations and employing it in open quantum systems models. In particular, we study the connection between the energy gap correlation function extracted…
Observing changes in molecular structure requires atomic-scale {\AA}ngstrom and femtosecond spatio-temporal resolution. We use the Fourier transform (FT) variant of laser-induced electron diffraction (LIED), FT-LIED, to directly retrieve…
We study optical spectra of finite electronic quantum systems at frequencies smaller than the plasma frequency using a quasi-classical approach. This approach includes collective effects and enables us to analyze how the nature of the…
The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large scale molecular dynamics simulations is quantitatively explained using the…