Heidelberg 2015 – scientific programme

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MO: Fachverband Molekülphysik

MO 8: Theory: Quantum Chemistry

MO 8.6: Talk

Tuesday, March 24, 2015, 12:30–12:45, PH/HS1

Population dynamics, decoherence and wave packet splitting: The essential features of non-adiabatic process from a novel trajectory-based quantum-classical method — •Seung Kyu Min, Federica Agostini, and E. K. U. Gross — Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany

We present a novel quantum-classical algorithm to non-adiabatic dynamics that is deduced from the coupled electronic and nuclear equations in turn derived in the framework of the exact factorization[1] of the electron-nuclear wave function. The aim is to devise a trajectory-based procedure which is free of the shortcomings from the conventional approaches and therefore able to capture the basic physics of non-adiabatic process. The theoretical derivation will be supported by numerical results that are compared to quantum mechanical calculations[2].

[1] A. Abedi, N.T. Maitra, and E.K.U.Gross,Phys.Rev.Lett. 105, 123002 (2010); J. Chem. Phys. 137, 22A530 (2012). [2] S.K. Min, F. Agostini, and E.K.U. Gross, in preparation.