In the past ten years, the Variational Quantum Eigensolver (VQE) algorithm has become a strong contender for using gate-model quantum computers to simulate quantum chemistry systems. VQE is a hybrid quantum-classical algorithm; its only quantum resource requirement is repeated application of low-depth quantum circuits suitable for today's noisy quantum computers. Recently a strong effort has been made to obtain minimal-depth quantum circuits which accurately simulate chemical systems. In this work, we show that the same methods can be used to simulate periodic solids. In particular, we show that by simulating the Hamiltonian at each point in reciprocal space, we are able to compute the valence band structure of Silicon along high symmetry lines. Our method does not a priori rely upon symmetries in our Hamiltonians. Rather, it discovers them. Our method suggests a way of mapping periodic systems to molecular systems and vice versa, potentially opening the door for entirely new research paths in both fields of study.

Minimal depth quantum circuits for the simulation of periodic solids

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.