Computational Chemistry on Quantum Computers: Ground state estimation

Abstract

We present computational chemistry data for small molecules ($CO$, $HCl$, $F_2$, $N{H}_4^{+}$, $C{H}_4$, $N{H}_3$, $H_3{O}^{+}$, $H{}_{2}O$, $Be{H}_2$, $LiH$, $O{H}^{-}$, $HF$, $He{H}^{+}$, $H_2$), 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.

References in corpus (3)

• A variational eigenvalue solver on a quantum processor
• Quantum computational chemistry
• Simulating chemistry efficiently on fault-tolerant quantum computers

Cited by in corpus (4)

• How will quantum computers provide an industrially relevant computational advantage in quantum chemistry?
• Probing many-body localization by excited-state VQE
• Variational quantum eigensolver techniques for simulating carbon monoxide oxidation
• Morse Potential on a Quantum Computer for Molecules and Supersymmetric Quantum Mechanics