Abstract
A modification of Tully's fewest-switches (TFS) trajectory surface-hopping algorithm (also called molecular dynamics with quantum transitions), known as the fewest-switches with time uncertainty (FSTU) method, was presented. The self-consistency of the fewest-switches algorithm was improved by FSTU method. Testing of the FSTU method was done using a set of 12 three-body, two-state test cases that were designed to provide sensitive tests of methods for treating weakly coupled highly quantal systems. The examination provided a challenging test of methods for correcting the problem of frustrated hopping.
Original language | English (US) |
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Pages (from-to) | 5424-5431 |
Number of pages | 8 |
Journal | Journal of Chemical Physics |
Volume | 116 |
Issue number | 13 |
DOIs | |
State | Published - Apr 1 2002 |