The ability of fault-tolerant quantum computing to simulation of the laser-driven electron dynamics in small Molecules has been investigated by researchers. Their work is published in a journal.
It was originally developed in a different context. They were used for the first time to calculate electron densities of molecule, in particular their dynamic evolution after a light pulse. The study shows how well this works with Bande and Langkabel.
A quantum computer of ten qubits was created and run on a classical server. In order to be able to perform the calculations without a real quantum computer, the scientists limited their study to smaller Molecules.
The expected results came from the quantum algorithm. Calculating larger molecule with future quantum computers is possible thanks to the quantum algorithms.
It has to do with the times. Langkabel says that the molecule increases with the number of atoms. When using conventional methods, the computing time increases with each additional atom, but this is not the case for quantum methods.
Light reception and photocatalysis are included.
The study shows a new way of calculating electron densities with very high spatial and temporal resolution. It is possible to simulation and understand ultrafast decay processes in quantum computers made of so-called quantum dots.
Predicting the physical or chemical behavior of the molecule can be done during the absorption of light and the transfer of electrical charges.
The development of photocatalysts for the production of green hydrogen could be helped by this.
More information can be found in the Journal of Chemical Theory and computation. 10.1021/acs.jctc.2c00878 was published in the journal.
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