Near-term developments in quantum algorithms will directly impact the design of next-generation qubits, i.e., 3 or more particle variability for increased computational freedom, and other devices that rely on specific atomic and molecular states. These algorithms do not assume the Born-Oppenheimer (BO) approximation. Nuclei and electrons are treated the same; the mass and charge for each particle are included in the Hamiltonian. The wave function that describes states of interest are expanded in a superposition of explicitly correlated Gaussian (ECG) basis functions containing information about the spatial, spin, angular momentum coordinates for each particle, as well as the symmetry projection operation. The machine learning algorithms have the capability of surpassing experimental precision and BO-computational accuracy in predicting, verifying, and refining bound state spectra of atoms and molecules. We will understand Non-BO simulations through exploring three-particle systems, e.g., elemental helium and molecular hydrogen cation (H2+). Benchmark systems such as highly ionized iron plasma - Fe(XIII), and various interstellar molecules: H3+ and CH5+, are the current focus of the broader scientific community, as is including relativistic corrections and external magnetic fields to simulate ion traps.
Dr. Keeper Sharkey
Founder & Lead Principal Investigator