Abstract
A variant of the time-dependent self-consistent-field method is presented for electronically nonadiabatic collisions. Called continuous surface switching, the algorithm involves a self-consistent potential trajectory surface switching approach that combines the advantages of the trajectory surface hopping approach and the Ehrenfest classical path self-consistent potential approach without their relative disadvantages. The method is illustrated for three multidimensional cases by quantum mechanical scattering calculations by a linear algebraic variational method.
Original language | English (US) |
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Pages (from-to) | 9716-9726 |
Number of pages | 11 |
Journal | Journal of Chemical Physics |
Volume | 112 |
Issue number | 22 |
DOIs | |
State | Published - 2000 |