2005
DOI: 10.1007/s00214-005-0023-y
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Novel perspectives in quantum dynamics

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Cited by 10 publications
(11 citation statements)
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“…Evaluating this time evolution is challenging for a chemical reaction occurring in a condensed-phase environment because a large number of coupled degrees of freedom are typically involved. [4][5][6] The conventional approaches to calculating reactive quantum dynamics, 35 which were developed to treat small-molecule gas-phase reactions, are not feasible here. The ML-MCTDH approach provides a powerful alternative.…”
Section: The Ml-mctdh Approach To Calculate Thermal Rate Constantmentioning
confidence: 99%
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“…Evaluating this time evolution is challenging for a chemical reaction occurring in a condensed-phase environment because a large number of coupled degrees of freedom are typically involved. [4][5][6] The conventional approaches to calculating reactive quantum dynamics, 35 which were developed to treat small-molecule gas-phase reactions, are not feasible here. The ML-MCTDH approach provides a powerful alternative.…”
Section: The Ml-mctdh Approach To Calculate Thermal Rate Constantmentioning
confidence: 99%
“…(3.2), which defines the distribution of bath frequencies and coupling coefficients. The spectral density is related via 6) to the force-force autocorrelation function F s (0)F s (t) , which is evaluated with the reaction coordinate s constrained at a fixed value. The spectral density is therefore a thermallyweighted frequency-domain representation of the fluctuations in the force on s.…”
Section: A Mapping Strategymentioning
confidence: 99%
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“…During the past 10 years, a great progress has been made, e.g., see recent topic reviews [3][4][5] and references therein. Now, it is possible to use rigorous quantum theory to accurately calculate the energy levels of molecules with up to six atoms from first principles .…”
Section: Introductionmentioning
confidence: 99%