How I will learn to love organic chemistry through quantum computers

How I will learn to love organic chemistry through quantum computers

Author(s): Leonie Mück

Publication: Bunsen-Magazin, Issue 1 2021, Seiten: 17-21

Publisher: Deutsche Bunsen-Gesellschaft für physikalische Chemie e.V., Frankfurt

Language: English

DOI: 10.26125/y8v0-7a17

Abstract

[...] How I wished I could simply zoom in with a giant magnifying glass to see what was happening during that reaction!
As I learned later, such a giant magnifying glass exists – computers. Electrons, the particles that determine chemical reactivity and behaviour, are quantum mechanical so the task for the computer is to approximately solve the Schroedinger equation. Armed with clever approximations, an understanding of the underlying physics and a powerful computer, we can simulate what goes on in our fl ask. And not only that. We can predict chemical phenomena like the geometry of a molecule, the transition states during a reaction, spectra or crystal structures.

Cite this: Mück, Leonie (2021): How I will learn to love organic chemistry through quantum computers. Bunsen-Magazin 2021, 1: 17-21. Frankfurt am Main: Deutsche Bunsen-Gesellschaft für physikalische Chemie e.V. DOI: 10.26125/y8v0-7a17

References

[1] Arute et al. Nature 574, 505–510 (2019). doi.org/10.1038/s41586-019-1666-5

[2] The Quantum Algorithm Zoo quantumalgorithmzoo.org

[3] Montanaro, A. npj Quantum Inf 2, 15023 (2016). doi.org/10.1038/npjqi.2015.23

[4] Bauer, B et al. Chem Rev (2020), 0.1021/acs.chemrev.9b00829

[5] Cao Y et al. Chem Rev 119 (2019), 19, 10856–10915, doi.org/10.1021/acs.chemrev.8b00803

[6] Wang D et al. Phys. Rev. Lett. 122 (2019), 140504

[7] Murali P arXiv:1901.11054

[8] McArdle S et al. Phys Rev Lett 122 (2019), 180501

[9] Cruise J et al., Practical Quantum Computing: The value of local computation

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