Benchmarking the variational quantum eigensolver through simulation of the ground state energy of prebiotic molecules on high-performance computers
Paper in proceeding, 2021

We use the Variational Quantum Eigensolver (VQE) as implemented in the Qiskit software package to compute the ground state energy of small molecules derived from water, H2O, and hydrogen cyanide, HCN. The work aims to benchmark algorithms for calculating the electronic structure and energy surfaces of molecules of relevance to prebiotic chemistry, beginning with water and hydrogen cyanide, and to run them on the available simulated and physical quantum hardware. The numerical calculations of the algorithms for small quantum processors allow us to design more efficient protocols to be run in real hardware, as well as to analyze their performance. Future implementations on accessible quantum processing prototypes will benchmark quantum computers and provide tests of quantum advantage with heuristic quantum algorithms.


Phalgun Lolur

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry

Martin Rahm

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry

Mårten Skogh

AstraZeneca AB

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry, Physical Chemistry

Laura García Álvarez

Chalmers, Microtechnology and Nanoscience (MC2), Applied Quantum Physics

Göran Wendin

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Technology

AIP Conference Proceedings

0094-243X (ISSN) 1551-7616 (eISSN)

Vol. 2362 030005

International Conference on Quantum Technologies MIPT (PhysTech), QUANT 2020
Moscow, Virtual, Russia,

Subject Categories

Computer Engineering

Other Physics Topics

Theoretical Chemistry



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