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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

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On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping.

Basile F E Curchod¹, Ivano Tavernelli

¹Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.

The Journal of Chemical Physics

|May 17, 2013

Summary

We present the NonAdiabatic Bohmian DYnamics (NABDY) equations, a novel method for molecular dynamics. NABDY accurately captures nuclear quantum effects missed by trajectory surface hopping (TSH).

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Area of Science:

Quantum Chemistry
Theoretical Chemistry
Chemical Physics

Background:

Molecular dynamics simulations are crucial for understanding chemical reactions.
Existing methods like trajectory surface hopping (TSH) often neglect nuclear quantum effects due to approximations.
Accurate simulation of nonadiabatic processes requires methods that account for quantum mechanical behavior of nuclei.

Purpose of the Study:

To derive and present the complete equations of motion for NonAdiabatic Bohmian DYnamics (NABDY).
To numerically implement and validate the NABDY method.
To compare NABDY with trajectory surface hopping (TSH) for nonadiabatic molecular dynamics.

Main Methods:

Derivation of NABDY equations from the time-dependent Schrödinger equation in the adiabatic representation.
Numerical implementation of the NABDY method.
Application to simple nonadiabatic models for validation and comparison.

Main Results:

NABDY equations are fully derived and presented.
Numerical simulations demonstrate NABDY's accuracy in capturing nuclear quantum effects.
NABDY shows superior performance over TSH in scenarios where quantum effects are significant.

Conclusions:

NABDY offers a correlated approach to nonadiabatic molecular dynamics.
The method overcomes limitations of uncorrelated methods like TSH by including nuclear quantum effects.
NABDY provides a more accurate description of chemical dynamics in nonadiabatic systems.