Abstract

We extend symmetry-adapted encoding to periodic electronic structure by constructing a folded Γ-point supercell Hamiltonian and identifying spin-parity, point-group, and crystal translation symmetries. Benchmarking ten crystalline systems with complete active spaces over folded (2,2,2) supercells shows reductions of 4–8 qubits, including an eight-generator Z8₂ reduction for CsCl from 14 to 6 qubits, while preserving target energies within chemical accuracy and substantially reducing variational circuit resources.

Abstract

We extend symmetry-adapted encoding to periodic electronic structure by constructing a folded Γ-point supercell Hamiltonian and identifying spin-parity, point-group, and crystal translation symmetries. Benchmarking ten crystalline systems with complete active spaces over folded (2,2,2) supercells shows reductions of 4–8 qubits, including an eight-generator Z8₂ reduction for CsCl from 14 to 6 qubits, while preserving target energies within chemical accuracy and substantially reducing variational circuit resources.

Abstract

We extend symmetry-adapted encoding to periodic electronic structure by constructing a folded Γ-point supercell Hamiltonian and identifying spin-parity, point-group, and crystal translation symmetries. Benchmarking ten crystalline systems with complete active spaces over folded (2,2,2) supercells shows reductions of 4–8 qubits, including an eight-generator Z8₂ reduction for CsCl from 14 to 6 qubits, while preserving target energies within chemical accuracy and substantially reducing variational circuit resources.

Abstract

We extend symmetry-adapted encoding to periodic electronic structure by constructing a folded Γ-point supercell Hamiltonian and identifying spin-parity, point-group, and crystal translation symmetries. Benchmarking ten crystalline systems with complete active spaces over folded (2,2,2) supercells shows reductions of 4–8 qubits, including an eight-generator Z8₂ reduction for CsCl from 14 to 6 qubits, while preserving target energies within chemical accuracy and substantially reducing variational circuit resources.