224 citations · 1.9k across the 92 of their papers we have counts for
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A Molecular Perspective of Exciton Condensation from Particle-hole Reduced Density Matrices
Lillian I. Payne Torres, Anna O. Schouten, LeeAnn M. Sager-Smith +1
Exciton condensation, the Bose-Einstein-like condensation of quasibosonic particle-hole pairs, has been the subject of much theoretical and experimental interest and holds promise…
Molecular Origins of Exciton Condensation in Van der Waals Heterostructure Bilayers
Lillian I. Payne Torres, Anna O. Schouten, David A. Mazziotti
Recent experiments have realized exciton condensation in bilayer materials such as graphene double layers and the van der Waals heterostructure MoSe-WSe with the potential…
Enhancing Density Functional Theory for Static Correlation in Large Molecules
Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, mu…
Characterizing conical intersections of nucleobases on quantum computers
Yuchen Wang, Cameron Cianci, Irma Avdic +7
Hybrid quantum-classical computing algorithms offer significant potential for accelerating the calculation of the electronic structure of strongly correlated molecules. In this wor…
Shadow Ansatz for the Many-Fermion Wave Function in Scalable Molecular Simulations on Quantum Computing Devices
Yuchen Wang, Irma Avdic, David A. Mazziotti
Here we show that shadow tomography can generate an efficient and exact ansatz for the many-fermion wave function on quantum devices. We derive the shadow ansatz -- a product of tr…
Enhanced Shadow Tomography of Molecular Excited States from Enforcing -representability Conditions by Semidefinite Programming
Irma Avdic, David A. Mazziotti
Excited-state properties of highly correlated systems are key to understanding photosynthesis, luminescence, and the development of novel optical materials, but accurately capturin…