Robust simulations of excited-state dynamics must balance physical accuracy, computational scale, and the electronic representation selected by decoherence.
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Nonadiabatic dynamics can predict the overall course of a photochemical reaction. However, quantitative accuracy remains challenging.
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Newton-X 26, a platform for mixed quantum–classical simulations of molecular excited states.
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A new software for multiple spawning in the Newton-X framework.
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QDCT seamlessly enhances surface hopping accuracy without adding computational cost.
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