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Issue 10, 2021
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A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers

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Abstract

We develop computationally affordable and encoding independent gradient evaluation procedures for unitary coupled-cluster type operators, applicable on quantum computers. We show that, within our framework, the gradient of an expectation value with respect to a parameterized n-fold fermionic excitation can be evaluated by four expectation values of similar form and size, whereas most standard approaches, based on the direct application of the parameter-shift-rule, come with an associated cost of Image ID:d0sc06627c-t1.gif expectation values. For real wavefunctions, this cost can be further reduced to two expectation values. Our strategies are implemented within the open-source package Tequila and allow blackboard style construction of differentiable objective functions. We illustrate initial applications through extended adaptive approaches for electronic ground and excited states.

Graphical abstract: A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers

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Supplementary files

Article information


Submitted
03 Dec 2020
Accepted
07 Jan 2021
First published
27 Jan 2021

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2021,12, 3497-3508
Article type
Edge Article

A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers

J. S. Kottmann, A. Anand and A. Aspuru-Guzik, Chem. Sci., 2021, 12, 3497
DOI: 10.1039/D0SC06627C

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