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Open Access Excited State Dynamics with Quantum Trajectories

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Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Withintheadiabaticrepresentationoftheelectronicstates, NABDY(NonAdiabaticBohmianDYnamics) is used in combination with DFT and LR-TDDFT to perform on-the-fly nonadiabatic quantum dynamics. Simple numerical test systems and current limitations of the method are discussed.

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Keywords: BORN-OPPENHEIMER APPROXIMATION; LINEAR-RESPONSE TIME-DEPENDENT DENSITY FUNCTIONAL THEORY; NONADIABATIC DYNAMICS; QUANTUM TRAJECTORIES

Document Type: Research Article

Affiliations: 1: SCS-Metrohm Foundation Award for best oral presentation, EPFL SB ISIC LCBC BCH 4107 (Bâtiment de chimie UNIL), CH-1015 Lausanne, Switzerland 2: EPFL SB ISIC LCBC BCH 4107 (Bâtiment de chimie UNIL), CH-1015 Lausanne, Switzerland 3: EPFL SB ISIC LCBC BCH 4107 (Bâtiment de chimie UNIL), CH-1015 Lausanne, Switzerland. [email protected]

Publication date: 01 April 2012

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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