H2O Water Molecule Simulation Benchmark
Variational Quantum Eigensolver (VQE) · Chemistry · 14 qubits · Qiskit Nature, PennyLane
Benchmark for quantum simulation of the water molecule (H2O), computing ground-state energies and potential energy surfaces using VQE. As a triatomic molecule with a non-trivial electronic structure, H2O serves as a step up in complexity from diatomic benchmarks like H2 and LiH. VQE implementations can approximate the ground-state energy with high chemical accuracy on both simulators and NISQ hardware.
Benchmark for quantum simulation of the water molecule (H2O), computing ground-state energies and potential energy surfaces using VQE. As a triatomic molecule with a non-trivial electronic structure, H2O serves as a step up in complexity from diatomic benchmarks like H2 and LiH. VQE implementations can approximate the ground-state energy with high chemical accuracy on both simulators and NISQ hardware.
Steps beyond simple diatomic benchmarks to a non-trivial electronic structure, testing whether VQE can handle increasing molecular complexity on NISQ hardware.
Various (IBM Quantum, simulators)
Qiskit Nature, PennyLane