Far Infrared Spectra by Molecular Dynamics Method.

Far infrared Spectra of La1-xCaxMn0.9Li0.1O3

Machine learning molecular dynamics for the simulation of infrared spectra.

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects - typically neglected by conventional quantum chemistry approaches - we base our machine learning strategy on ab initio ...

Far-infrared absorption of water clusters by first-principles molecular dynamics.

Based on first-principle molecular dynamic simulations, we calculate the far-infrared spectra of small water clusters (H(2)O)(n) (n = 2, 4, 6) at frequencies below 1000 cm(-1) and at 80 K and at atmospheric temperature (T>200 K). We find that cluster size and temperature affect the spectra significantly. The effect of the cluster size is similar to the one reported for confined water. Temperatu...

Far-infrared spectra and associated dynamics in acetonitrile–water mixtures measured with femtosecond THz pulse spectroscopy

We report the frequency-dependent absorption coefficient and index of refraction in the far-infrared region of the spectrum for mixtures of acetonitrile and water. The mixtures do not behave ideally, and deviate from ideality most noticeably for mixtures that are between 25% and 65% acetonitrile by volume. Two implementations of the Debye model for describing the dielectric relaxation behavior ...

Far-infrared spectra of lateral quantum dot molecules

We study effects of electron–electron interactions and confinement potential on the magneto-optical absorption spectrum in the far-infrared (FIR) range of lateral quantum dot molecules (QDMs). We calculate FIR spectra for three different QDM confinement potentials. We use an accurate exact diagonalization technique for two interacting electrons and calculate dipole transitions between two-body ...