Variational Quantum Simulation for Periodic Materials

Abstract

We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in arbitrary dimensions, for a hydrogen chain, we numerically demonstrate that the UCC ansatz implemented on a quantum circuit can be successfully optimized with a small deviation from the exact diagonalization over the entire range of the potential energy curves. Furthermore, by using the quantum subspace expansion method, in which we truncate the Hilbert space within the linear response regime from the ground state, the quasiparticle band structure is computed as charged excited states. Our work establishes a powerful interface between the rapidly developing quantum technology and modern material science.

8 pages, 5 figures

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• Improved algorithms of quantum imaginary time evolution for ground and excited states of molecular systems
• Quantum Computation of Reactions on Surfaces Using Local Embedding
• Quantum hardware calculations of periodic systems with partition-measurement symmetry verification: simplified models of hydrogen chain and iron crystals
• Quantum simulation of molecules in solution
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• Quantum computing for classical problems: Variational Quantum Eigensolver for activated processes
• Revisiting semiconductor bulk hamiltonians using quantum computers
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