The Journal of Chemical Physics · 1991 · 392 citations · 37 references
Natural SciencesBiophysicsPhysicsDynamical SystemsQuantum MechanicsTheoretical BiophysicsDissipative SystemsGreen's FunctionsQuantum DynamicsSchrödinger EquationStatistical MechanicsWave FunctionsCellular DynamicsFast Fourier TransformHarmonic Oscillator Wave FunctionsSemiclassical ApproximationTime-dependent Green's FunctionsTime-dependent MechanicsTime-dependent Quantum MechanicsWavefunction Propagation
A new semiclassical approach that constructs the full semiclassical Green’s function propagation of any initial wave function directly from an ensemble of real trajectories, without root searching, is presented. Each trajectory controls a cell of initial conditions in phase space, but the cell area is not constrained by Planck’s constant. The method is shown to be accurate for rather long times in anharmonic oscillators, indicating the semiclassical time-dependent Green’s function is clearly worthy of more study. The evolution of wave functions in anharmonic potentials is examined and a spectrum from the semiclassical correlation function is calculated, comparing with exact fast Fourier transform results.
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Time-dependent approach to semiclassical dynamics
Eric J. Heller · The Journal of Chemical Physics · 1975 · 1.6K citations