An adaptive pseudospectral method for wave packet dynamics

作者：Kieri Emil^*; Holmgren Sverker; Karlsson Hans O

来源：Journal of Chemical Physics, 2012, 137(4): 044111.

DOI：10.1063/1.4737893

We solve the time-dependent Schrodinger equation for molecular dynamics using a pseudospectral method with global, exponentially decaying, Hagedorn basis functions. The approximation properties of the Hagedorn basis depend strongly on the scaling of the spatial coordinates. Using results from control theory we develop a time-dependent scaling which adaptively matches the basis to the wave packet. The method requires no knowledge of the Hessian of the potential. The viability of the method is demonstrated on a model for the photodissociation of IBr, using a Fourier basis in the bound state and Hagedorn bases in the dissociative states. Using the new approach to adapting the basis we are able to solve the problem with less than half the number of basis functions otherwise necessary. We also present calculations on a two-dimensional model of CO2 where the new method considerably reduces the required number of basis functions compared to the Fourier pseudospectral method.

• 出版日期2012-7-28