Computational chemistry on quantum computers

We present computational chemistry data for small molecules (CO, HCl, F2, NH4+, CH4, NH3, H3O+, H2O, BeH2, LiH, OH-, HF, HeH+, H2), obtained by implementing the unitary coupled cluster method with single and double excitations (UCCSD) on a quantum computer simulator. We have used the variational qua...

Full description

Saved in:
Bibliographic Details
Published in:Applied physics. A, Materials science & processing Materials science & processing, 2020-01, Vol.126 (8)
Main Authors: Armaos, V, Badounas, Dimitrios A, Deligiannis Paraskevas, Lianos Konstantinos
Format: Article
Language:English
Subjects:
Algorithms
Applied physics
Computational chemistry
Computer simulation
Ground state
Materials science
Quantum computers
Quantum computing
Citations: Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We present computational chemistry data for small molecules (CO, HCl, F2, NH4+, CH4, NH3, H3O+, H2O, BeH2, LiH, OH-, HF, HeH+, H2), 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