Molecular Physics

Molecular simulation

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Science  18 Sep 2015:
Vol. 349, Issue 6254, pp. 1297-1298
DOI: 10.1126/science.349.6254.1297-e

Determining the electronic structure and dynamics of molecular systems presents an intractable computational challenge for all but the simplest of molecules. However, the ability to tune the interactions between atoms trapped in an optical lattice provides a versatile quantum system with which to simulate complex condensed-matter systems. Luhmann et al. show that such a cold-atom system can be used to simulate the electronic dynamics of complex molecules and to generate three-dimensional high-resolution images of their molecular orbitals, using benzene as an example.

Phys. Rev. X 5, 31016 (2015).

Calculated molecular single-particle orbitals of an artificial benzene molecule

CREDIT: D. LÜHMANN ET AL., PHYSICAL REVIEW 5 (17 AUGUST 2015) © AMERICAN PHYSICAL SOCIETY

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