2 papers
physics.chem-ph2025
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…
physics.chem-ph2025
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…