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• W2021103357 abstract "An efficient time-dependent (TD) Monte Carlo (MC) importance sampling method has recently been developed [G. Tao and W. H. Miller, J. Chem. Phys. 135, 024104 (2011)10.1063/1.3600656] for the evaluation of time correlation functions using the semiclassical (SC) initial value representation (IVR) methodology. In this TD-SC-IVR method, the MC sampling uses information from both time-evolved phase points as well as their initial values, and only the “important” trajectories are sampled frequently. Even though the TD-SC-IVR was shown in some benchmark examples to be much more efficient than the traditional time-independent sampling method (which uses only initial conditions), the calculation of the SC prefactor—which is computationally expensive, especially for large systems—is still required for accepted trajectories. In the present work, we present an approximate implementation of the TD-SC-IVR method that is completely prefactor-free; it gives the time correlation function as a classical-like magnitude function multiplied by a phase function. Application of this approach to flux-flux correlation functions (which yield reaction rate constants) for the benchmark H + H2 system shows very good agreement with exact quantum results. Limitations of the approximate approach are also discussed." @default.
• W2021103357 created "2016-06-24" @default.
• W2021103357 creator A5013304593 @default.
• W2021103357 creator A5038005055 @default.
• W2021103357 date "2012-09-27" @default.
• W2021103357 modified "2023-09-27" @default.
• W2021103357 title "Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions. II. A simplified implementation" @default.
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• W2021103357 doi "https://doi.org/10.1063/1.4752206" @default.
• W2021103357 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23020322" @default.
• W2021103357 hasPublicationYear "2012" @default.
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