Fast-forwarding molecular ground state preparation with optimal control on analog quantum simulators

Author:

Castaldo Davide1ORCID,Rosa Marta1ORCID,Corni Stefano123ORCID

Affiliation:

1. Università degli Studi di Padova, Dipartimento di Scienze Chimiche 1 , via Marzolo 1, 35131 Padova, Italy

2. Padua Quantum Technologies Research Center, Università di Padova 2 , Padova, Italy

3. Istituto Nanoscienze—CNR 3 , via Campi 213/A, 41125 Modena, Italy

Abstract

We show that optimal control of the electron dynamics is able to prepare molecular ground states, within chemical accuracy, with evolution times approaching the bounds imposed by quantum mechanics. We propose a specific parameterization of the molecular evolution only in terms of interaction already present in the molecular Hamiltonian. Thus, the proposed method solely utilizes quantum simulation routines, retaining their favorable scalings. Due to the intimate relationships between variational quantum algorithms and optimal control, we compare, when possible, our results with state-of-the-art methods in the literature. We found that the number of parameters needed to reach chemical accuracy and algorithmic scaling is in line with compact adaptive strategies to build variational Ansätze. The algorithm, which is also suitable for quantum simulators, is implemented by emulating a digital quantum processor (up to 16 qubits) and tested on different molecules and geometries spanning different degrees of electron correlation.

Publisher

AIP Publishing

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