2014/05/12 by Ya Wang, Florian Dolde, Jacob Biamonte +10 · 158 citations
Chemistry · Materials Science · Physics and Astronomy · #Atomic physics #Chemical physics #Chemistry #Diamond and Carbon-based Materials Research #Helium #Hydride #Hydrogen #Materials science #Physical chemistry #Physics #Quantum and electron transport phenomena #Quantum mechanics #Quantum, superfluid, helium dynamics #Solid-state #Spin (aerodynamics) #Thermodynamics #quant-ph
paper · pdf · doi:10.1021/acsnano.5b01651
published in ACS Nano 9(8), 7769-7774 (American Chemical Society) · 9 pages, 4 figures
arxiv created 2014/05/12 · openalex publication_date 2015/04/23 · arxiv updated 2015/09/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.