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A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accurately modeling these in transition-metal and rare-earth…
Raman spectroscopy can be used to identify molecules such as DNA by the characteristic scattering of light from a laser. It is sensitive at very low concentrations and can accurately quantify the amount of a given molecule in a sample. The…
We calculate the spectral function in pseudoscalar (scalar) channel in the high temperature phase of QCD in presence of a background magnetic field. Spatial and temporal screening masses are determined from the long distance behavior of the…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
Properties of hcp-Ti such as elastic constants, stacking faults and gamma-surfaces are computed using Density Functional Theory (DFT) and two central force Embedded Atom interaction Models (EAM). The results are compared to previously…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
The dynamics and spectroscopy of N-methyl-acetamide (NMA) and trialanine in solution is characterized from molecular dynamics (MD) simulations using different energy functions, including a conventional point charge (PC)-based force field,…
In the framework of density functional theory a new formulation of electronegativity that recovers the Mulliken definition is proposed and its reliability is checked by computing electronegativity values for a large number of elements. It…
In this study, we apply the monitoring master equation describing decoherence of internal states to an optically active molecule prepared in a coherent superposition of nondegenerate internal states interacting with thermal photons at low…
We report experimental and theoretical studies on the magnetoelastic interactions in MnPS$_3$. Raman scattering response measured as a function of temperature shows a blue shift of the Raman active modes at 120.2 and 155.1 cm$^{-1}$, when…
The crystal structure, phonon spectrum, and elastic constants of a series of rare-earth germanates (including yttrium germanate R2Ge2O7 (R = Tb-Lu, Y)) with a tetragonal structure have been ab initio calculated within the density functional…
The calculation of the molecular column density from molecular spectral (rotational or ro-vibrational) transition measurements is one of the most basic quantities derived from molecular spectroscopy. Starting from first principles where we…
We performed ab initio lattice-dynamics calculations of frame-cluster dodecaborides ZrB12 and LuB12. As a whole, our calculated phonon frequencies and atom-projected density of states are consistent with the results of available…
We perform a systematic investigation of the resonance and vibrational properties of naphthyl-terminated sp carbon chains (dinaphthylpolyynes) by combined multi-wavelength resonant Raman (MWRR) spectroscopy, ultraviolet-visible…
Gamma decays of the isovector giant dipole resonance (GDR) of the deformed nucleus $^{154}$Sm from $2^+_1$-Smekal-Raman and elastic scattering were measured using linearly polarized, quasimonochromatic photon beams. The two scattering…
Raman backscattered radiation of intense laser pulses in plasma is investigated for a wide range of intensities relevant to laser wakefield acceleration. The weakly nonlinear dispersion relation for Raman backscattering predicts an…
It is shown that induced Raman scattering of electromagnetic waves in the strongly magnetized electron-positron plasma of pulsar magnetosphere may be important for wave propagation and as an effective saturation mechanism for…
A theoretical model of resonant hyper-Raman scattering by an ensemble of spherical semiconductor quantum dots has been developed. The electronic intermediate states are described as Wannier-Mott excitons in the framework of the envelope…
Raman spectroscopy stands as a cornerstone technique for probing collective excitations and emergent quantum phases in solids. While polarization-resolved Raman scattering has been widely used to extract symmetry information of eigenmodes,…