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Showing 1 to 6 of 6 for “"Surface hopping"”.
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Quantum chemistry and surface hopping dynamics of azobenzenes
… upon dimerization and covalent grafting to a surface. Specifically, the exciton (Davydov) splitting between states of interest is determined from first-principles calculations with the help of natural transition orbital analysis, allowing for insight into the nature of excited states. In the …
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Computational Studies in Chemical Quantum Physics
… crossing phenomena in dissipative systems. A surface hopping model is used to test the qualitative predictions of earlier theories. The simulation results agree well with the qualitative picture. Results are obtained for an alternate semiclassical model based on a vector spin representation …
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Electronic Spin Coupled Nonadiabatic Dynamics
… force from the Berry curvature on the adiabatic surfaces. Such a ``Berry force'' depends on the electronic spin direction and therefore can lead to spin-dependent nuclear motion. By using scattering calculations in two-dimensional model systems, we find that the reaction channel selectivity can …
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Conical Intersections and Avoided Crossings of Electronic Energy Levels
… The motivation comes from the construction of surface hopping algorithms giving an approximation of the solution of a system of Schrödinger equations coupled by a potential admitting a conical intersection, in the spirit of Herman-Kluk approximation (in close relation with frozen/thawed …
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Tradespace model for planetary surface exploration hopping vehicles
Robotic planetary surface exploration, which has greatly benefited humankind's scientific knowledge of the solar system, has to date been conducted by sedentary landers or by slow, terrain-limited rovers. However, there are other types of vehicles which can conduct planetary surface exploration. …