Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 12, Issue 36, Pages 8833-8840Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c02153
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Funding
- NSFC [21825302]
- Fundamental Research Funds for the Central Universities [WK2060000018]
- USTC Supercomputing Center
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Band structure is crucial for understanding electronic properties of materials. Accurate calculations of band structure using high-level quantum chemistry theory can be computationally expensive, but speeding up the calculations using a quantum computer shows promise. This study introduces a quantum algorithm based on the equation-of-motion (EOM) theory for band structure calculations, using a new variational quantum eigensolver algorithm named ADAPT-C for ground-state quantum simulation.
Band structure is a cornerstone to understand the electronic properties of materials. Accurate band structure calculations using a high-level quantum chemistry theory can be computationally very expensive. It is promising to speed up such calculations with a quantum computer. In this study, we present a quantum algorithm for band structure calculations based on the equation-of-motion (EOM) theory. First, we introduce a new variational quantum eigensolver algorithm named ADAPT-C for ground-state quantum simulation of solids, where the wave function is built adaptively from a complete set of anti-Hermitian operators. Then, on top of the ADAPT-C ground state, quasiparticle energies and the band structure can be calculated using the EOM theory in a quantum-subspace-expansion style, where the projected excitation operators guarantee that the killer condition is satisfied. As a proof of principle, such an EOM-ADAPT-C protocol is used to calculate the band structures of silicon and diamond using a quantum computer simulator.
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