Scientists use quantum computers to simulate quantum materials
The jury is still out on whether quantum computers will be more efficient than classical ones in solving useful chemistry and physics problems. However, the promise held by storing information in quantum instead of classical bits is worth exploring, as quantum computers may lead, down the road, to revolutionary quantum simulations of solids and molecules. Our paper presents a computational protocol to study the electronic structure of spin qubits on a quantum computer.
In this paper, a strategy is presented describing a defect embedded in a periodic array of several hundred atoms representing a solid, using a relatively small number of degrees of freedom that are optimized on noisy quantum hardware. It is then shown that hardware noise may substantially affect the results and ways are proposed to mitigate it and obtain energies of the defects that are in good agreement with those computed with a noiseless quantum simulator.
Analysis of the performance of several quantum algorithms and the findings on how to combine various strategies for electronic structure calculations of solids on noisy intermediate quantum computers are valuable contributions to two general and important questions: what is the most efficient way to perform electronic structure calculations of materials on noisy quantum hardware, and what one can learn from noisy quantum hardware calculations that may help develop methods for the next...
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