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Showing 1 to 6 of 6 for “"initial value representation"”.
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SEMICLASSICAL VIBRATIONAL SPECTROSCOPY BEYOND POWER SPECTRA
… spectra (SC IR) within the semiclassical initial value representation framework. The method enables the simultaneous prediction of vibrational frequencies and physically meaningful transition intensities, producing signals exclusively for IR-active modes and allowing direct comparison with …
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SEMICLASSICAL VIBRATIONAL SPECTROSCOPY OF BIOMOLECULAR SYSTEMS
… a singola traiettoria, come la Multiple Coherent Initial Value Representation di Ceotto (MCSCIVR). Durante la fase di test per questo codice, ho scoperto alcune discrepanze tra gli spettri vibrazionali simulati per l’aminoacido prolina e l’assegnazione sperimentale. Questo mi ha portato a …
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Semiclassical Approaches to Complex Chemical Simulation in Real Time
… a variety of mixed quantum-classical (MQC) representations of the real-time correlation function within the SC initial value representation (SC-IVR) using the modified Filinov filtration (MFF) technique. The most promising of these methods are subsequently tested on a number of low- and …
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An Analysis of Three Path-Integral Based Approximations to Quantum Dynamics
… approximation to the linearised-semi classical initial value representation. We find that the FHA results in time correlation functions which are similar to and in some cases better than those obtained from the local gaussian approximation (LGA). In its current implementation, the FHA method is …
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Path-integral studies of quantum statistical effects in vibrational spectroscopy
… and ice phases; the linearised semiclassical initial value representation is shown to be the only established trajectory-based approach that reproduces most non-fundamental bands with qualitative accuracy, even though it suffers severe zero-point energy leakage on a sub-picosecond timescale. …
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SEMICLASSICAL MOLECULAR DYNAMICS OF ADIABATIC AND NONADIABATIC PROCESSES
… quick review of the theory of the semiclassical initial value representation and its application to spectroscopy. The objective of the first Chapter is not only to show the origins of the semiclassical approximation but also to describe some strategies and further approximations that can pave the …