Parents

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Jonathan L. DuBois grad student (Astronomy Tree)
Berni J. Alder grad student 2011 Northwestern
 (A Quantum Monte Carlo Investigation of Weak Interactions and Sign Problems.)
Randolph Q. Hood grad student 2011 Northwestern
 (A Quantum Monte Carlo Investigation of Weak Interactions and Sign Problems.)
David Matthew Ceperley post-doc UIUC
K. Birgitta Whaley post-doc 2015- UC Berkeley (Chemistry Tree)

Collaborators

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David ChangMo Yang collaborator 2014- UIUC
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Publications

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Williams-Young DB, Tubman NM, Mejuto-Zaera C, et al. (2023) A parallel, distributed memory implementation of the adaptive sampling configuration interaction method. The Journal of Chemical Physics. 158
Bassman Oftelie L, Klymko K, Liu D, et al. (2022) Computing Free Energies with Fluctuation Relations on Quantum Computers. Physical Review Letters. 129: 130603
Mejuto-Zaera C, Tzeli D, Williams-Young D, et al. (2022) The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes. Journal of Chemical Theory and Computation
Kremenetski V, Mejuto-Zaera C, Cotton SJ, et al. (2021) Simulation of adiabatic quantum computing for molecular ground states. The Journal of Chemical Physics. 155: 234106
Epifanovsky E, Gilbert ATB, Feng X, et al. (2021) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801
Mejuto-Zaera C, Weng G, Romanova M, et al. (2021) Are multi-quasiparticle interactions important in molecular ionization? The Journal of Chemical Physics. 154: 121101
Eriksen JJ, Anderson TA, Deustua JE, et al. (2020) The Ground State Electronic Energy of Benzene. The Journal of Physical Chemistry Letters. 8922-8929
Tubman NM, Freeman CD, Levine DS, et al. (2020) Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method. Journal of Chemical Theory and Computation
Levine DS, Hait D, Tubman NM, et al. (2020) CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method. Journal of Chemical Theory and Computation
Mejuto-Zaera C, Zepeda-Núñez L, Lindsey M, et al. (2020) Efficient hybridization fitting for dynamical mean-field theory via semi-definite relaxation Physical Review B. 101
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