The electron density: a fidelity witness for quantum computation

Area of Science:

• Quantum computing
• Computational chemistry
• Materials science

Background:

• Quantum computing is emerging as a powerful tool for simulating molecules and materials.
• Currently, no quantum advantage exists over classical computations for these tasks.
• Verifying predictions from future quantum computations will require new validation strategies.

Purpose of the Study:

• To propose electron density as a robust benchmark for validating quantum chemistry calculations.
• To explore the use of quantum computation in analyzing topological features of electron densities.
• To investigate methods for mitigating noise-driven errors in electron density distributions.

Main Methods:

• Utilizing quantum computation to explore topological features of electron densities.
• Examining the impact of constraining and symmetrizing one-particle reduced density matrices.
• Analyzing noise-driven errors in electron density distributions.

Main Results:

• Electron density can serve as a reliable benchmark for quantum computation accuracy.
• Initial exploration demonstrates the feasibility of using quantum computation for topological analysis of electron densities.
• Constraining and symmetrizing density matrices can help manage noise-induced errors.

Conclusions:

• Electron density provides a viable method for validating quantum chemistry predictions.
• Quantum computation can aid in the analysis of electron density topological features.
• High-quality experimental electron densities are essential for validating future quantum computations of materials.