Quantum simulations of molecular systems with intrinsic atomic orbitals

Understand

Quantum simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals.

• In comparison with more realistic basis sets, quantum simulations employing minimal basis sets require fewer qubits and quantum gates, but yield results of lower accuracy.
• A natural strategy to achieve more accurate results is to increase the basis set size, which in turn requires increasing the number of qubits and quantum gates.
• Here we explore the use of intrinsic atomic orbitals (IAOs) in quantum simulations of molecules, to improve the accuracy of energies and properties at the same computational cost required by a minimal basis.