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Open Access Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena

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A thorough theoretical description of ultrafast phenomena that occur in complex systems constitutes a formidable challenge. It not only necessitates the use of quantum mechanical methods that can describe ground and possibly even electronically excited state potential energy surfaces with sufficient accuracy but also calls for approaches that can take the real-time dynamics of a system and the coupling between its electronic and nuclear degrees of freedom fully into account. Over the last years, our group has been active in the development of mixed quantum mechanical/molecular mechanical (QM/MM) methods for the in situ simulations of dynamical phenomena in ground and excited states within the adiabatic (Born-Oppenheimer) approximation. Recently, we have extended our theoretical tools with the explicit inclusion of nonadiabatic effects in the framework of Ehrenfest dynamics and Tully's fewest switches surface hopping. These extensions allow the theoretical description of nonadiabatic ultrafast phenomena in the gas phase as well as in solution, and complex biological environments.

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Keywords: EXCITED STATES; FIRST-PRINCIPLES MOLECULAR DYNAMICS; NONADIABATIC DYNAMICS; QM/MM SIMULATIONS; RHODOPSIN; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

Document Type: Research Article

Affiliations: 1: Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne EPFL, Avenue Forel CH-1015 Lausanne 2: Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne EPFL, Avenue Forel CH-1015 Lausanne;, Email: [email protected]

Publication date: 01 May 2011

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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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