Iterative qubit coupled cluster method: A systematic approach to the full-CI limit in quantum chemistry calculations on NISQ devices
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Abstract
Noisy intermediate-scale quantum (NISQ) devices is the current realm of quantum computing. To exploit their limited powers to full extent it is imperative to develop suitable algorithms. We present the iterative qubit coupled cluster (iQCC) method aimed to perform realistic quantum chemistry calculations on such devices. The iQCC method can use as few as a single generator of entanglement (a single "Pauli word") yet is able to reach the full configurational interaction (FCI) limit. The iQCC method is also endowed with a few techniques that allow for relatively large problems to be addressed. We show the capacity of our method on the electronic structure calculations for the LiH (4 qubits), H$_2$O (6 qubits) and N$_2$ (14 qubits) molecules