News

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Our group's new review paper "Condensed-Phase Quantum Chemistry" by PJ, Adam, Hieu, Nemo, and Joonho, is out on WIREs Computational Molecular Science! In this review, we summarize important concepts for quantum chemistry in condensed phase and discuss recent progress in the field.

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Our group's new work "Unbiasing Fermionic Auxiliary-Field Quantum Monte Carlo with Matrix Product State Trial Wavefunctions" led by Tong is out in Phys. Rev. Research! We combined fermionic QMC with tensor network for the first time. Promising heuristics were tested to successfully unbiasing fermionic phaseless AFQMC energies, in both one-dimensional and two-dimensional ab initio strongly correlated systems. We proposed a methodology that eliminates a significant computational overhead (i.e., basis set size) in the standard fermionic MPS simulations. Our results also provide insights that explain the success of QC-AFQMC.

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The group enjoys a holiday retreat at Plymouth!

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It's official now! The new release of ipie has significantly more improved modularity and interoperability. Check out the release paper on J. Chem. Phys

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Check out our first member-led work, Nature Communications (2024) 15:8087 by Felix, Lachlan, and Joonho, which was just out in Nature Communications! We showed how two prominent methods in non-Markovian Open Quantum Dynamics are fundamentally related through a novel diagrammatic approach. We also showed how this approach could have applications in quantum sensing and Hamiltonian learning.

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Adam wins the annual Q-Chem Michael Wormit Award for outstanding Q-Chem developer. Congratulations Adam!

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Congratulations PJ! See press article here

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Congratulations Hieu! Get updated on his future works.

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Congratulations Adam!

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PJ graciously hosts the members for a Holiday Party celebrating the coming Christmas and New Year. What fun!

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Joonho and the members enjoy a Thanksgiving lunch in company at Smoke Shop. Yum!

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We are thrilled to share that Joonho had been named a Laureate of the 2023 Blavatnik Regional Awards for Young Scientists. Laureates are awarded $30,000 each and two Finalists in each disciplinary category are awarded $10,000 each in unrestricted funds. In 2023, there were 121 nominations from 28 academic institutions in the New York metropolitan region. Joonho was recognized for "development of state-of-the-art quantum chemistry algorithms for classical and quantum computers. Lee’s work aims to provide a microscopic understanding of emergent functional materials, including solar cells, electrocatalysts for the hydrogen economy, and optoelectronics." See the full article here.

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We welcome postdocs PJ Robinson from Columbia University and Adam Rettig from UC Berkeley.

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To commemorate the first month anniversary of the group, Joonho and the members spent a wonderful afternoon together in the Harvard Museum of Natural History. Get to know us and what we are up to.

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Experienced postdocs Tong Jiang from Tsinghua University and Zeyu Zhou from the University of Pennsylvania are joining the group. Tong will apply his expertise on numerical methods for electron correlation problems, while Zeyu is working on understanding various approximations for polaron transport in solids. We are happy to have Tong and Zeyu onboard! Monitor their future works.

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Reach out if you'd like to join, and keep an eye out for our upcoming works.

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After a productive QSE rotation, Adrian decides to join the Lee Group! He will be thinking about the frontier of quantum advantage with the quantum-classical quantum Monte Carlo (QC-QMC) algorithm and other classical applications of Auxiliary Field Quantum Monte Carlo (AFQMC). Welcome Adrian! Get posted on his future works.

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We are extremely pleased to welcome Artur and Hieu! Artur is computing electron-phonon matrix elements from first principles, while Hieu is working on testing the boundaries of the celebrated variational quantum eigensolver (VQE) approach. Get updated on their future works.