Quantum Information for Quantum Chemistry

NSF Centers for Chemical Innovation

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The mission of the QIQC center is to understand chemistry from the viewpoint of quantum information, to develop techniques and quantum computers to solve important problems in chemistry, and to inspire a new generation of scientists with the power of technology built on quantum effects.

Multipartite Quantum Entanglement Evolution in Photosynthetic Complexes

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Multipartite Quantum Entanglement Evolution in Photosynthetic Complexes

Author: Jing Zhu, Sabre Kais, Alán Aspuru-Guzik, Sam Rodriques, Ben Brock and Peter J. Love

Abstract: We investigate the evolution of entanglement in the Fenna-Matthew-Olson (FMO) complex based on simulations using the scaled hierarchy equation of motion (HEOM) approach. We examine the role of multipartite entanglement in the FMO complex by direct computation of the convex roof optimization for a number of measures, including some that have not been previously evaluated. We also consider the role of monogamy of entanglement in these simulations. We utilize the fact that the monogamy bounds are saturated in the single exciton subspace. This enables us to compute more measures of entanglement exactly and also to validate the evaluation of the convex roof. We then use direct computation of the convex roof to evaluate measures that are not determined by monogamy. This approach provides a more complete account of the entanglement in these systems than has been available to date. Our results support the hypothesis that multipartite entanglement is maximum primary along the two distinct electronic energy transfer pathways. pdf

Submitted to: J. Chem. Phys. (2012)