Quantum Chemistry Benchmarks Face Scrutiny Over Spin Convergence
A recent spin audit of quantum-chemistry benchmarks on iron–sulfur clusters has raised concerns over the accuracy of sample-based quantum diagonalization (SQD) methods. The study found that no audited execution returned the named singlet state at a competitive energy, contradicting previous claims of utility-scale quantum chemistry. The findings have sparked debate among experts, with some calling for measured spin moments to become a required benchmark output.
Key points
- The spin audit, published on Zenodo, questioned the convergence of SQD methods on iron–sulfur clusters, finding no audited execution returned the named singlet state at a competitive energy.
- The study used a rotation-invariant spin audit, exact determinant-space ⟨S²⟩, and higher spin moments to analyze the benchmarks, which were previously hailed as evidence for utility-scale quantum chemistry.
- The largest published dimension of 5.625×10⁷ determinants showed a numerically stable lowest root 170 mHa below the published energy, but at ⟨S²⟩ = 1.37, nowhere near a singlet.
- The authors recommend that measured spin moments become a required benchmark output to ensure the accuracy of SQD methods.
- The findings have sparked debate among experts, with some calling for a re-evaluation of the benchmarks and their implications for quantum chemistry.
Quantum Chemistry Benchmarks Face Scrutiny Over Spin Convergence
A recent spin audit of quantum-chemistry benchmarks on iron–sulfur clusters has raised concerns over the accuracy of sample-based quantum diagonalization (SQD) methods. The study, published on Zenodo, used a rotation-invariant spin audit, exact determinant-space ⟨S²⟩, and higher spin moments to analyze the benchmarks, which were previously hailed as evidence for utility-scale quantum chemistry.
The spin audit found that no audited execution returned the named singlet state at a competitive energy, contradicting previous claims of utility-scale quantum chemistry. The largest published dimension of 5.625×10⁷ determinants showed a numerically stable lowest root 170 mHa below the published energy, but at ⟨S²⟩ = 1.37, nowhere near a singlet.
The authors of the study recommend that measured spin moments become a required benchmark output to ensure the accuracy of SQD methods. This recommendation has sparked debate among experts, with some calling for a re-evaluation of the benchmarks and their implications for quantum chemistry.
The spin audit has significant implications for the development of quantum chemistry methods and the potential applications of quantum computing. As researchers continue to push the boundaries of quantum chemistry, it is essential to ensure the accuracy and reliability of the methods used.
Sources
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