Zero-point energy constraint in quasi-classical trajectory calculations |
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| Authors: | Xie Zhen Bowman Joel M |
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| Affiliation: | Cherry L. Emerson Center of Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA. |
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| Abstract: | ![]()
A method to constrain the zero-point energy in quasi-classical trajectory calculations is proposed and applied to the Henon-Heiles system. The main idea of this method is to smoothly eliminate the coupling terms in the Hamiltonian as the energy of any mode falls below a specified value. |
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