| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5375505 | Chemical Physics | 2009 | 4 Pages |
Abstract
A parabolic interpolation function of time is proposed to evaluate the non-adiabatic coupling matrix elements and the adiabatic energies at intermediate times within the classical time integration interval in hybrid quantum/classical simulations. The accuracy and the computational efficiency of this parabolic approximation are illustrated by carrying out a numerical application to the well-studied vibrational relaxation of I2 in liquid xenon.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Adolfo Bastida, Miguel Angel Soler, José Zúñiga, Alberto Requena, Beatriz Miguel,