Efficient evaluation of accuracy of molecular quantum dynamics using dephasing representation
arXiv:0905.1630 · doi:10.1063/1.3187240
Abstract
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.
arXiv comment5 pages, 2 figures
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Cited by in corpus (9)
- Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra
- Semiclassical propagation of Wigner functions
- Evaluation of the nondiabaticity of quantum molecular dynamics with the dephasing representation of quantum fidelity
- Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation
- Beating the efficiency of both quantum and classical simulations with semiclassics
- An initial value representation for the Loschmidt echo
- Improving the accuracy and efficiency of time-resolved electronic spectra calculations: Cellular dephasing representation with a prefactor
- Semiclassical approach to fidelity amplitude
- Breaking the exponential wall in classical simulations of fidelity