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

Ya Wang, Florian Dolde, Jacob Biamonte, Ryan Babbush, Ville Bergholm, Sen Yang, Ingmar Jakobi, Philipp Neumann, Alán Aspuru-Guzik, James D. Whitfield, Jörg Wrachtrup

Research output: Contribution to journalArticlepeer-review

100 Citations (Scopus)


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 10 orders of magnitude below the desired chemical precision. As NV centers in diamond provide a robust and straightforward platform for quantum information processing, our work provides an important step toward a fully scalable solid-state implementation of a quantum chemistry simulator. (Figure Presented).

Original languageEnglish
Pages (from-to)7769-7774
Number of pages6
JournalACS Nano
Issue number8
Publication statusPublished - 25 Aug 2015
Externally publishedYes


  • diamond crystal
  • electronic structure
  • molecular energy
  • nitrogen-vacancy centers
  • quantum simulation


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