Quantum simulation of chemical systems begins with a mapping of the spin orbital basis onto a basis of qubits. Due to the current sizes of quantum devices (10s of qubits), molecular simulations are almost always performed within a minimal basis. However, the slow convergence of correlation energy with basis set size requires quite large bases (100s of spin orbitals) to achieve chemical accuracy (~1 kcal/mol). In this work, we explore an effective Hamiltonian approach to downfold the correlation effects of a larger virtual space into an active space that can be simulated on near-term quantum hardware.

Incorporating larger bases on quantum computers with efficient measurement

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ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.