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

Chemical Science Pub Date: 2021-01-27 DOI: 10.1039/D0SC06627C

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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