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SHARC-MN is an extended version of SHARC. It includes all features of SHARC 3.0 plus enhancements. Most of these enhancements will also be in the next version of SHARC. Both SHARC-MN and SHARC are designed for direct dynamics calculations of electronically nonadiabatic processes. A direct dynamics calculation is one in which all needed energies, gradients, and nonadiabatic couplings (NACs) are calculated by performing electronic structure calculations as they are needed in the dynamics calculations. When molecules and materials are electronically excited, the nuclear motion is affected by more than one potential energy surface. Processes involving more than one electronic state are called electronically nonadiabatic dynamics. The SHARC and SHARC-MN codes are used for semiclassical simulation of nonadiabatic dynamical processes, i.e., for computing processes where nuclear motion, electronic-state populations, and electronic coherences are affected by more than one potential energy surface as they evolve in time.
Photochemistry, Theoretical Chemistry, Nonadiabatic Dynamics
Photochemistry, Theoretical Chemistry, Nonadiabatic Dynamics
citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 4 | |
popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Top 10% | |
influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Average |
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