4 papers
Open-shell frozen natural orbital approach for quantum eigensolvers
Angela F. Harper, Xiaobing Liu, Scott N. Genin +1
We present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted opten-shell Hartree…
Towards Quantum Advantage in Chemistry
Scott N. Genin, Ohyun Kwon, Seyyed Mehdi Hosseini Jenab +7
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in eith…
Multistate iterative qubit coupled cluster (MS-iQCC): a quantum-inspired, state-averaged approach to ground- and excited-state energies
Robert A. Lang, Shashank G. Mehendale, Ilya G. Ryabinkin +1
We introduce the multistate iterative qubit coupled cluster (MS-iQCC) method, a quantum-inspired algorithm that runs efficiently on classical hardware and is designed to predict bo…
Optimization of the Qubit Coupled Cluster Ansatz on classical computers
Ilya G. Ryabinkin, Seyyed Mehdi Hosseini Jenab, Scott N. Genin
Immense interest in quantum computing has prompted development of electronic structure methods that are suitable for quantum hardware. However, the slow pace at which quantum hardw…