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Quantum algorithms save time in the calculation of electron dynamics

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Calculations allow the determination of electron density and changes after excitation with high spatial and temporal resolution. Here, the lithium hydride molecule example shows a shift in electron density from cyanide (red) to lithium (green) during a laser pulse. Credit: F. Langkabel / HZB

Researchers investigated the ability of known quantum computing algorithms for fault-tolerant quantum computing to simulate the laser-driven electronic dynamics of small-molecule excitation and ionization processes. their research Journal of Chemical Theory and Computation.

“These quantum computer The algorithm was originally developed in a completely different context. We used them here for the first time to calculate the electron density of moleculeespecially the dynamic evolution after excitation by a light pulsesays Anika Bande, who leads the group. theoretical chemistry at the Helmholtz Institute (HZB) of the German Research Center. Bande and her fellow PhD student Fabian Langkabel show in this study how well this works.

“We developed a hypothetical, completely error-free quantum computer algorithm and ran it on a classical server simulating a 10-qubit quantum computer,” says Langkabel. Scientists limited their research to smaller molecules in order to be able to perform calculations without an actual quantum computer and compare them with classical calculations.

The quantum algorithm produced the expected results. In contrast to classical computation; however, quantum algorithms are also suitable for computing very large molecules in future quantum computers.

“This has to do with computation time, which increases as the number of atoms in a molecule increases,” says Langkabel. The traditional method doubles the computation time for each additional atom, but this is not the case. quantum algorithmwhich makes it much faster.

Photocatalyst, light receiving, etc.

This work thus demonstrates a new method to pre-calculate the electron density and the ‘response’ to excitation by light. time resolutionThis makes it possible, for example, to simulate and understand ultrafast decay processes that are also important in quantum computers called quantum dots.

Additionally, predictions about the physical or chemical behavior of molecules are possible. For example, during the absorption of light and subsequent charge transfer.

This will facilitate the development of photocatalysts that produce green hydrogen in sunlight, and help us understand the processes of light-sensitive receptor molecules in the eye.

For more information:
Fabian Langkabel et al., Quantum Computational Algorithms for Precise Laser-Driven Electronic Dynamics in Molecules, Journal of Chemical Theory and Computation (2022). DOI: 10.1021/acs.jctc.2c00878

Quote: Quantum Algorithms Save Computing Time in Electron Dynamics (23 Nov 2022) from https://phys.org/news/2022-11-quantum-algorithms-electron-dynamics.html 23 Nov 2022 day acquisition

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