Related papers: An Effective Semiclassical Approach to IR Spectros…
A newly developed method for systematically improving the convergence of path integrals for transition amplitudes, introduced in Phys. Rev. Lett. 94 (2005) 180403, Phys. Rev. B 72 (2005) 064302, Phys. Lett. A 344 (2005) 84, and expectation…
Semiclassical spectra weighted with products of diagonal matrix elements of operators A_{alpha}, i.e., g_{alpha alpha'}(E) = sum_n <n|A_{alpha}|n><n|A_{alpha'}|n>/(E-E_n) are obtained by harmonic inversion of a cross-correlation signal…
We propose a fast and non-destructive spectroscopic method for single molecular ions that implements quantum logic schemes between an atomic ion and the molecular ion of interest. Our proposal relies on a hybrid coherent manipulation of the…
Molecular laser cooling and trapping requires addressing all spontaneous decays to excited vibrational states that occur at the $\gtrsim 10^{-4} - 10^{-5}$ level, which is accomplished by driving repumping transitions out of these states.…
The development of emerging technologies in quantum optics demands accurate models that faithfully capture genuine quantum effects. Mature semiclassical approaches reach their limits when confronted with quantized electromagnetic fields,…
Advanced techniques for manipulation of internal states, standard in atomic physics, are demonstrated for a charged molecular species for the first time. We address individual hyperfine states of ro-vibrational levels of a diatomic ion by…
We present a multiscale quantum mechanics/classical (QM/MM) approach for modeling surface-enhanced infrared absorption (SEIRA) spectra of molecules adsorbed on plasmonic nanostructures. The molecular subsystem is described at the density…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
Spontaneous emission of the quantum system driven by a high intensity classical laser field is analyzed. The study is based on the accurate consideration of quantum system interaction with vacuum quantized field modes in the first order of…
Particle-in-cell (PIC) simulations of relativistic shocks are in principle capable of predicting the spectra of photons that are radiated incoherently by the accelerated particles. The most direct method evaluates the spectrum using the…
We theoretically propose a multidimensional high-harmonic echo spectroscopy technique which utilizes strong optical fields to resolve coherent electron dynamics spanning an energy range of multiple electron Volts. Using our recently…
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Interpretation of…
We study the accuracy of several alternative semiclassical methods by computing analytically the energy levels for many large classes of exactly solvable shape invariant potentials. For these potentials, the ground state energies computed…
Nonlinear spectroscopy employs a series of laser pulses to interrogate dynamics in large interacting many-body systems, and has become a highly successful method for experiments in chemical physics. Current quantum optical experiments…
We present a computational method to accurately calculate Raman spectra from first principles with an at least one order of magnitude higher efficiency. This scheme thus allows to routinely calculate finite-temperature Raman spectra…
Semiclassical methods are essential in analyzing quantum mechanical systems. Although they generally produce approximate results, relatively rare potentials exist for which these methods are exact. Such intriguing potentials serve as…
Spectral properties of chromophores are used to probe complex biological processes in vitro and in vivo, yet how the environment tunes their optical properties is far from being fully understood. Here we present a method to calculate such…
Understanding the molecular vibrations underlying each of the unknown infrared emission (UIE) bands (such as those found at 3.3, 3.4, 3.5, 6.2, 6.9, 7.7, 11.3, 15.8, 16.4, 18.9 mm) observed in or towards astronomical objects is a vital link…
Photothermal-Induced Resonance (PTIR) spectroscopy and imaging with infrared light has seen increasing application in molecular spectroscopy of biological samples. The appeal of the technique lies in its capability to provide information…
Within the framework of the local electron density functional theory, an ab-initio method is proposed that takes into account the self-interaction energy correction (SIC) for the crystal potential. The principle of dividing the unit cell…