Quantum computation for periodic solids in second quantization

doi:10.1103/PhysRevResearch.5.013200

Quantum computation for periodic solids in second quantization

2023-03-23

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DOI：10.1103/PhysRevResearch.5.013200

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In this work, we present a quantum algorithm for ground-state energy calculations of periodic solids on error -corrected quantum computers. The algorithm is based on the sparse qubitization approach in second quantization and developed for Bloch and Wannier basis sets. We show that Wannier functions require less computational resources with respect to Bloch functions because (i) the L1 norm of the Hamiltonian is considerably lower and (ii) the translational symmetry of Wannier functions can be exploited in order to reduce the amount of classical data that must be loaded into the quantum computer. The resource requirements of the quantum algorithm are estimated for periodic solids such as NiO and PdO. These transition metal oxides are industrially relevant for their catalytic properties. We find that ground-state energy estimation of Hamiltonians approximated using 200-900 spin orbitals requires ca. 1010-1012 T gates and up to 3 x 108 physical qubits for a physical error rate of 0.1%.

Keywords:

TOTAL-ENERGY CALCULATIONS

MOLECULAR-ORBITAL METHODS

AB-INITIO

ELECTRONIC-STRUCTURE

GAUSSIAN EXPANSIONS

SIMULATION

ALGORITHM

EXCHANGE

SYSTEMS

Quantum computation for periodic solids in second quantization

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