title: Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register.
abstract: 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.
authors.affiliation: Third Institute of Physics, Research Center Scope and IQST, University of Stuttgart , 70569 Stuttgart, Germany.
authors.forename: Ya
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Third Institute of Physics, Research Center Scope and IQST, University of Stuttgart , 70569 Stuttgart, Germany.
authors.forename: Florian
authors.initials: F
authors.lastname: Dolde
authors.affiliation: ISI Foundation , Via Alassio 11/c, 10126 Torino, Italy.
authors.forename: Jacob
authors.initials: J
authors.lastname: Biamonte
authors.affiliation: Department of Chemistry and Chemical Biology, Harvard University , Cambridge, Massachusetts 02138 United States.|Google , 150 Main Street, Venice Beach, California 90291, United States.
authors.forename: Ryan
authors.initials: R
authors.lastname: Babbush
authors.affiliation: ISI Foundation , Via Alassio 11/c, 10126 Torino, Italy.
authors.forename: Ville
authors.initials: V
authors.lastname: Bergholm
authors.affiliation: Third Institute of Physics, Research Center Scope and IQST, University of Stuttgart , 70569 Stuttgart, Germany.
authors.forename: Sen
authors.initials: S
authors.lastname: Yang
authors.affiliation: Third Institute of Physics, Research Center Scope and IQST, University of Stuttgart , 70569 Stuttgart, Germany.
authors.forename: Ingmar
authors.initials: I
authors.lastname: Jakobi
authors.affiliation: Third Institute of Physics, Research Center Scope and IQST, University of Stuttgart , 70569 Stuttgart, Germany.
authors.forename: Philipp
authors.initials: P
authors.lastname: Neumann
authors.affiliation: Department of Chemistry and Chemical Biology, Harvard University , Cambridge, Massachusetts 02138 United States.
authors.forename: Alán
authors.initials: A
authors.lastname: Aspuru-Guzik
authors.affiliation: Department of Physics, Vienna Center for Quantum Science and Technology, University of Vienna , Boltzmanngasse 5, Vienna 1090, Austria.
authors.forename: James D
authors.initials: JD
authors.lastname: Whitfield
authors.affiliation: Third Institute of Physics, Research Center Scope and IQST, University of Stuttgart , 70569 Stuttgart, Germany.
authors.forename: Jörg
authors.initials: J
authors.lastname: Wrachtrup
keywords: diamond crystal; electronic structure; molecular energy; nitrogen-vacancy centers; quantum simulation