Issue 10, 2021

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

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

Supplementary files

Article information

Article type
Edge Article
Submitted
03 déc. 2020
Accepted
07 janv. 2021
First published
27 janv. 2021
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2021,12, 3497-3508

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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