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

Area of Science:

• Quantum chemistry
• Quantum computing
• Solid-state quantum information processing

Background:

• Ab initio computation of molecular properties is a key application for quantum computing.
• Classical computers face limitations in simulating molecular properties.
• Quantum algorithms offer potential for significant acceleration in scientific research.

Purpose of the Study:

• To demonstrate the feasibility of using a solid-state quantum register for quantum chemistry simulations.
• To compute the bond dissociation curve of the helium hydride cation (HeH+).

Main Methods:

• Utilized a nitrogen-vacancy (NV) defect in diamond as a solid-state quantum register.
• Performed ab initio computation of molecular properties using quantum algorithms.
• Calculated the bond dissociation curve for HeH+.

Main Results:

• Successfully computed the bond dissociation curve of HeH+.
• Achieved an energy uncertainty of approximately 10(-14) hartree.
• Demonstrated an energy uncertainty 10 orders of magnitude below desired chemical precision.

Conclusions:

• Nitrogen-vacancy centers in diamond offer a robust platform for quantum information processing.
• This work represents a significant step towards scalable solid-state quantum chemistry simulators.
• The achieved precision highlights the potential of quantum computing for molecular simulations.