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Time averaging the semiclassical initial value representation for the calculation of vibrational energy levels

2003
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Journal of Chemical Physics
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An application of the initial value representation ͑IVR͒ of semiclassical ͑SC͒ theory to approximate the quantum mechanical time evolution operator, exp͓ϪiH ˆt/ប͔, requires an integral over the phase space of initial conditions of classical trajectories. The integrand of this integral is complex, i.e., has a phase, from which quantum coherence ͑in fact, all quantum͒ effects arise, but which also makes SC-IVR calculations more difficult than ordinary classical molecular dynamics simulations ͑the

doi:10.1063/1.1562158
fatcat:xjcpvndyobfsthm4wau4j2fhx4