Computational chemistry on quantum computers: Ground state estimation

We present computational chemistry data for small molecules (CO, HCl, F 2 , NH 4 + , CH 4 , NH 3 , H 3 O + , H 2 O, BeH 2 , LiH, OH - , HF, HeH + , H 2 ), obtained by implementing the unitary coupled cluster method with single and double excitations (UCCSD) on a quantum computer simulator. We have u...

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Bibliographic Details
Published in:Applied physics. A, Materials science & processing Materials science & processing, 2020-08, Vol.126 (8), Article 625
Main Authors: Armaos, V., Badounas, Dimitrios A., Deligiannis, Paraskevas, Lianos, Konstantinos
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Condensed Matter Physics
Machines
Manufacturing
Nanotechnology
Optical and Electronic Materials
Physics
Physics and Astronomy
Processes
Surfaces and Interfaces
Thin Films
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Summary:We present computational chemistry data for small molecules (CO, HCl, F 2 , NH 4 + , CH 4 , NH 3 , H 3 O + , H 2 O, BeH 2 , LiH, OH - , HF, HeH + , H 2 ), obtained by implementing the unitary coupled cluster method with single and double excitations (UCCSD) on a quantum computer simulator. We have used the variational quantum eigensolver (VQE) algorithm to extract the ground state energies of these molecules. This energy data represents the expected ground state energy that a quantum computer will produce for the given molecules, on the STO-3G basis. Since there is a lot of interest in the implementation of UCCSD on quantum computers, we hope that our work will serve as a benchmark for future experimental implementations.
ISSN:0947-8396
1432-0630
DOI:10.1007/s00339-020-03755-4