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Simulating Quantum Chemistry in the Seniority-zero Space on Qubit-based Quantum Computers by Vincent E. Elfving; Marta Millaruelo; José A. Gámez; Christian Gogolin is a Physics and Astronomy article available to read on EtoBox.

What is Simulating Quantum Chemistry in the Seniority-zero Space on Qubit-based Quantum Computers about?

Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible. While variational quantum eigensolver algorithms may already turn noisy intermediate scale quantum (NISQ) devices into useful machines, one has to make all efforts to use the scarce quantum resources as efficiently as possible. We combine the so-called seniority-zero, or paired-electron, approximation of computational quantum chemistry with techniques for simulating molecular chemistry on gate-based quantum computers and obtain a very resource efficient quantum simulation algorithm. While some accuracy is lost through the paired-electron approximation, we show that using the freed-up quantum resources for increasing the basis set can lead to more accurate results and reductions in the necessary number of quantum computing runs by several orders of magnitude, already for a simple system like lithium hydride. We also discuss an error mitigation scheme based on postselection which shows an attractive scaling when the given Hamiltonian format is consi

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Author

Vincent E. Elfving; Marta Millaruelo; José A. Gámez; Christian Gogolin

Publisher

American Physical Society (APS)

Published

2021

Language

EN

Field

Physics and Astronomy (Physical Sciences)