11 citations · 26 across the 5 of their papers we have counts for
3 papers · 1 filter
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…
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…
Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods
Qiaohong Wang, Valay Agarawal, Matthew R. Hermes +4
Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic exci…