Hamiltonian simulation-based quantum-selected configuration interaction for large-scale electronic structure calculations with a quantum computer

Key Points

• Quantum-selected configuration interaction can significantly improve electronic structure calculations, leveraging quantum computational power.
• The approach samples Slater determinants for wave function expansion, directly utilizing current quantum computer capabilities.
• This innovation opens pathways to efficiently tackle large-scale molecular systems, where traditional methods face limitations.
• The findings suggest a notable advancement in quantum chemical calculations, potentially transforming methodologies in computational chemistry.