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

Authors :
Castaldo, Davide
Rosa, Marta
Corni, Stefano
Source :
Journal of Chemical Physics. 7/7/2024, Vol. 161 Issue 1, p1-15. 15p.
Publication Year :
2024

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
161
Issue :
1
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
178228106
Full Text :
https://doi.org/10.1063/5.0204618