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Quantum dynamics with Bohmian trajectories: energy conserving approximation to the quantum potential

✍ Scribed by Sophya Garashchuk; Vitaly A. Rassolov


Book ID
104108301
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
190 KB
Volume
376
Category
Article
ISSN
0009-2614

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✦ Synopsis


The Schr€ o odinger equation can be solved in terms of quantum trajectories evolving under the influence of quantum potential. We present a method of computing the quantum potential by approximating the non-classical component of the momentum operator, such that the total energy of a closed system is conserved. A case of special interest is linearized quantum force with analytical parameters and correct average value. This method is computationally cheap and exact for locally quadratic potentials. We illustrate its efficiency and accuracy by computing the photodissociation spectrum of ICN and the wavepacket transition probability for H 3 in two dimensions.


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✍ Normand C. Blais; Meishan Zhao; Donald G. Truhlar; David W. Schwenke; Donald J. πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 709 KB

The state-to-state cross sections for D t Hz(u= 1, j= 1 )+HD(u'= I, j' =O-13) +H are calculated at the (very high) total energy 1.8 eV both by quasiclassical trajectories and by a well-converged quantum dynamical variational calculation on the most accurate available potential energy surface. Result