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Newton-X is a general program for molecula … Newton-X is a general program for molecular dynamics simulations beyond the Born-Oppenheimer approximation. It has been primarily used for simulations of ultrafast processes (femtosecond to picosecond time scale) in photoexcited molecules. It has also been used for simulation of band envelops of absorption and emission spectra. Newton-X uses the trajectory surface hopping method, a semi-classical approximation in which the nuclei are treated classically by Newtonian dynamics, while the electrons are treated as a quantum subsystem via a local approximation of the Time-dependent Schrödinger Equation. Nonadiabatic effects (the spread of the nuclear wave packet between several states) are recovered by a stochastic algorithm, which allows individual trajectories to change between different potential energy states during the dynamics.tential energy states during the dynamics.
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Snapshot of Newton-X main menu.
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M. Barbatti, G. Granucci, M. Ruckenbauer, F. Plasser, R. Crespo-Otero, J. Pittner, M. Persico, H. Lischka
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Newton-X: A Package for Newtonian Dynamics Close to the Crossing Seam
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| rdfs:comment |
Newton-X is a general program for molecula … Newton-X is a general program for molecular dynamics simulations beyond the Born-Oppenheimer approximation. It has been primarily used for simulations of ultrafast processes (femtosecond to picosecond time scale) in photoexcited molecules. It has also been used for simulation of band envelops of absorption and emission spectra.velops of absorption and emission spectra.
|
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Newton-X
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