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A Witness for Coherent Electronic vs Vibronic-Only Oscillations in Ultrafast Spectroscopy
(American Institute of Physics, 2012)
We report a conceptually straightforward witness that distinguishes coherent electronic oscillations from their vibronic-only counterparts in nonlinear optical spectra of molecular aggregates. Coherent oscillations as a ...
On the Alternatives for Bath Correlators and Spectral Densities from Mixed Quantum-Classical Simulations
(American Institute of Physics, 2012)
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 ...
Measurement of the Absolute Raman Cross Section of the Optical Phonons in Type Ia Natural Diamond
(Elsevier, 2012)
The absolute Raman cross section \(\sigma_{RS}\)of the first-order \(1332-cm^{−1}\) optical phonons in type Ia natural diamond was measured using 785- and 1064-nm pump lasers for the excitation of Raman scattering. A small ...
Adiabatic Quantum Simulation of Quantum Chemistry
(Nature Publishing Group, 2014)
We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small ...
Parametric Hierarchical Matrix Approach for the Wideband Optical Response of Large-Scale Molecular Aggregates
(AIP Publishing, 2013)
Fast and efficient calculations of optical responses using electromagnetic models require computational acceleration and compression techniques. A hierarchical matrix approach is adopted for this purpose. In order to ...
Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions
(Frontiers Media S.A., 2013)
Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between ...
Can Mixed-Metal Surfaces Provide an Additional Enhancement to SERS?
(American Chemical Society, 2012)
We explore the chemical contribution to surface-enhanced Raman scattering (SERS) in mixed-metal substrates, both experimentally and by computer simulation. These substrates are composed of a chemically active, transition-metal ...
Compressed Sensing for Multidimensional Spectroscopy Experiments
(American Chemical Society, 2012)
Compressed sensing is a processing method that significantly reduces the number of measurements needed to accurately resolve signals in many fields of science and engineering. We develop a two-dimensional variant of ...
Digital Quantum Simulation of the Statistical Mechanics of a Frustrated Magnet
(Nature Publishing Group, 2012)
Many problems of interest in physics, chemistry and computer science are equivalent to problems defined on systems of interacting spins. However, most such problems require computational resources that are out of reach ...
Application of Compressed Sensing to the Simulation of Atomic Systems
(Proceedings of the National Academy of Sciences, 2012)
Compressed sensing is a method that allows a significant reduction in the number of samples required for accurate measurements in many applications in experimental sciences and engineering. In this work, we show that ...