Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register

TLDR

Ab initio computation of molecular properties is a promising application of quantum computing, yet is widely believed to be intractable for classical computers, while efficient quantum algorithms could vastly accelerate research in fields such as material science and drug discovery. The study aims to compute the bond dissociation curve of the minimal basis helium hydride cation, HeH+, using a solid‑state quantum register. The authors employ a solid‑state quantum register based on a nitrogen‑vacancy defect in diamond to perform the computation. The calculation achieved an energy uncertainty of approximately 10⁻¹⁴ Hartree—ten orders of magnitude below desired chemical precision—showing that NV centers in diamond provide a robust platform toward scalable solid‑state quantum chemistry simulation.

Abstract

\emph{Ab initio} computation of molecular properties is one of the most promising applications of quantum computing. While this problem is widely believed to be intractable for classical computers, efficient quantum algorithms exist which have the potential to vastly accelerate research throughput in fields ranging from material science to drug discovery. Using a solid-state quantum register realized in a nitrogen-vacancy (NV) defect in diamond, we compute the bond dissociation curve of the minimal basis helium hydride cation, HeH$^+$. Moreover, we report an energy uncertainty (given our model basis) of the order of $10^{-14}$ Hartree, which is ten orders of magnitude below desired chemical precision. As NV centers in diamond provide a robust and straightforward platform for quantum information processing, our work provides several important steps towards a fully scalable solid state implementation of a quantum chemistry simulator.