3 papers
physics.chem-ph2025
Sample-based quantum diagonalization as parallel fragment solver for the localized active space self-consistent field method
Qiaohong Wang, Mario Motta, Ruhee D'Cunha +7
Accurately and efficiently describing strongly correlated electronic systems is a central challenge in quantum computational chemistry, with classical and quantum computers. The lo…
physics.chem-ph2025
Sample-based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds
Saurabh Shivpuje, Tanvi P. Gujarati, Richard Van +6
Diazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes, key intermediates in chemical biology and materials science. However, comput…
quant-ph2024
Quantum-Centric Study of Methylene Singlet and Triplet States
Ieva Liepuoniute, Kirstin D. Doney, Javier Robledo-Moreno +3
This study explores the electronic structure of the CH molecule, modeled as a (6e, 23o) system using a 52-qubit quantum experiment, which is relevant for interstellar and combu…