科研之友
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摘要
In this paper, we propose a hybrid method coupling a Schrodinger solver and the Gaussian beam method for the numerical simulation of quantum tunneling through potential barriers or surface hopping across electronic potential energy surfaces. The idea is to use a Schrodinger solver near potential barriers or zones where potential energy surfaces cross, and the Gaussian beam method{which is much more efficient than a direct Schrodinger solver{elsewhere. Buff er zones are used to convert data between the Schrodinger solver and the Gaussian beam solver. Numerical examples show that this method indeed captures quantum tunneling and surface hopping accurately, with a computational cost much lower than a direct quantum solver in the entire domain.
- 出版日期2011-12
