Surface hopping

Surface hopping is a mixed quantum-classical technique that incorporates quantum mechanical effects into molecular dynamics simulations. Traditional… (More)
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2018
2018
We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schrödinger equations, in… (More)
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2016
2016
Fewest-switches surface hopping is studied in the context of quantum–classical Liouville dynamics. Both approaches are mixed… (More)
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2011
2011
The aim of this text is to present a surface hopping approximation for molecular quantum dynamics obeying a Schrödinger equation… (More)
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2008
2008
We construct a surface hopping semigroup, which asymptotically describes nuclear propagation through crossings of electron energy… (More)
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2008
2008
Three approximate switching algorithms for trajectory surface hopping calculations are presented using simple models to describe… (More)
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2008
2008
The single switch trajectory surface hopping algorithm is tested for numerical simulations of a two-state three-mode model for… (More)
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2007
2007
A molecular dynamics driver and surface hopping algorithm for nonadiabatic dynamics has been implemented in a development version… (More)
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2006
2006
Similarity-based methods for virtual screening are widely used. However, conventional searching using 2D chemical fingerprints or… (More)
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Highly Cited
2002
Highly Cited
2002
A b s t r a c t m As many biomechanists indicate~ tendon plays important role for running or jumping motion. It stores the… (More)
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2000
2000
An algorithm is presented for the exact solution of the evolution of the density matrix of a mixed quantum-classical system in… (More)
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