5 papers
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…
Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
Shreya Verma, Abhishek Mitra, Qiaohong Wang +8
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their…
Non-unitary Variational Quantum Eigensolver with the Localized Active Space Method and Cost Mitigation
Qiaohong Wang, Ruhee D'Cunha, Abhishek Mitra +4
Accurately describing strongly correlated systems with affordable quantum resources remains a central challenge for quantum chemistry applications on near and intermediate-term qua…
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…
The Localized Active Space Method with Unitary Selective Coupled Cluster
Abhishek Mitra, Ruhee D'Cunha, Qiaohong Wang +5
We introduce a hybrid quantum-classical algorithm, the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. Derived from the localized…