Physicists have studied the ability of algorithms for fault-tolerant quantum computing to simulate controlled
Initially quantum computer algorithmsdeveloped in a completely different context. As part of the new research, they were used for the first time to calculate the electron densities of molecules, in particular their dynamic evolution after excitation by a light pulse.
Scientists have developed an algorithm for a fictional,a completely error-free quantum computer. Then they ran it on a classical server, which simulates a ten-qubit quantum computer. Physicists limited the study to smaller molecules in order to perform calculations without a real quantum computer and compare them with conventional calculations.
Quantum algorithms gave the expected results. They also turned out to be suitable for calculating much larger molecules using future quantum computers.
Calculations helped scientists determine the concentrationelectrons and their change after excitation with high spatial and temporal resolution. Here, using the example of a lithium hydride molecule, the electron density shift from cyanide (red) to lithium (green) during a laser pulse is shown. Source: F. Langkabel / HZB
As part of the study, scientists demonstrateda new way to calculate electron density and their “response” to light excitation in advance with very high spatial and temporal resolution. This allows, for example, the modeling and understanding of ultra-fast decay processes. They are crucial in quantum computers made from so-called quantum dots.
In addition, scientists have made it possible to predict the physical or chemical behavior of molecules. For example, during the absorption of light and the subsequent transfer of electrical charges.
In the long term, this will make development easierphotocatalysts for the production of green hydrogen by sunlight or will help understand the processes in the molecules of light-sensitive receptors in the eyes of humans and other species.
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