TFermion: A non-Clifford gate cost assessment library of quantum phase estimation algorithms for quantum chemistry

Abstract

Quantum Phase Estimation is one of the most useful quantum computing algorithms for quantum chemistry and as such, significant effort has been devoted to designing efficient implementations. In this article, we introduce TFermion, a library designed to estimate the T-gate cost of such algorithms, for an arbitrary molecule. As examples of usage, we estimate the T-gate cost of a few simple molecules and compare the same Taylorization algorithms using Gaussian and plane-wave basis.

arXiv comment37 pages, 9 figures, version accepted for publication in Quantum

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• Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer
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• Workflow for practical quantum chemical calculations with quantum phase estimation algorithm: electronic ground and π-π* excited states of benzene and its derivatives†
• Some Error Analysis for the Quantum Phase Estimation Algorithms
• Does the full configuration interaction method based on quantum phase estimation with Trotter decomposition satisfy the size consistency condition?