Efficient evaluation of accuracy of molecular quantum dynamics using dephasing representation

Details Efficient evaluation of accuracy of molecular quantum dynamics using dephasing representation Efficient evaluation of accuracy of molecular quantum dynamics using dephasing representation

2009-05-11

arxiv.org/abs/0905.1630v1

J. Chem. Phys. 131, 041101 (2009)

Physics

Chemical Physics

5 pages, 2 figures

Scientific paper

Ab initio methods for electronic structure of molecules have reached a satisfactory accuracy for calculation of static properties, but remain too expensive for quantum dynamical calculations. We propose an efficient semiclassical method for evaluating the accuracy of a lower level quantum dynamics, as compared to a higher level quantum dynamics, without having to perform any quantum dynamics. The method is based on dephasing representation of quantum fidelity and its feasibility is demonstrated on the photodissociation dynamics of CO2. We suggest how to implement the method in existing molecular dynamics codes and describe a simple test of its applicability.

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