News

Oct 2026
Our new work “Solvating machine-learning interatomic potentials for solution-phase chemistry” is now available on arXiv!
Our work "Solvating machine-learning interatomic potentials for solution-phase chemistry" is now available on arXiv! This work introduces AnySolv, which incorporates solvent effects into machine-learning interatomic potentials. AnySolv makes accurate simulations of chemical reactions in solution more accessible. Congratulations Anton!
Sep 2026
Our new work “First-Principles Nonadiabatic Dynamics via the Multi-Orbital Anderson-Newns Model” is now available on arXiv!
Our work “First-Principles Nonadiabatic Dynamics via the Multi-Orbital Anderson-Newns Model” is now available on arXiv! This work introduces a method to construct models of coupled electronic and nuclear dynamics at metal surfaces directly from first-principles calculations, without fitting parameters. The method provides a foundation for more accurate simulations of chemical reactions at metal surfaces. Congratulations, Liwen!
Aug 2026
Our new work "Ab initio auxiliary-field quantum Monte Carlo in the thermodynamic limit" is now published in PRX!
Our work "Ab initio auxiliary-field quantum Monte Carlo in the thermodynamic limit" is now published in PRX! This work represents a significant advancement in the field of quantum Monte Carlo methods and enables accurate simulations of quantum materials at scale. Congratulations to Jinghong and all others who contributed to this work!
August 2026
Our new work “Delocalized Coupled-Cluster Theory for Polaron Structure and Dynamics” is now available on arXiv!
Our work “Delocalized Coupled-Cluster Theory for Polaron Structure and Dynamics” is now available on arXiv! This work introduces delocalized coupled-cluster theory, a systematically improvable method for simulating polarons in models and materials. The method accurately predicts polaron ground states and dynamical properties in the model setting and is additionally extended to finite temperature.
July 2026
Our new work “First-Principles Origins of Charge Transport in Molecular Semiconductors” is now available on arXiv!
Our work “First-Principles Origins of Charge Transport in Molecular Semiconductors” is now available on arXiv! This work introduces a first-principles framework for predicting charge transport in organic semiconductors without the assumption of a specific microscopic transport mechanism. This method facilitates new insights into how molecular vibrations affect charge transport. Congratulations Tong!
May 2026
Our new work “Quantum Solvers for Nonlinear Matrix Equations in Quantum Chemistry” is now available on arXiv!
Our new work “Quantum Solvers for Nonlinear Matrix Equations in Quantum Chemistry” by Pablo is now available on arXiv! This work presents novel quantum algorithms for solving nonlinear matrix equations that arise in quantum chemistry, opening a path toward quantum algorithms for coupled-cluster theory. Congratulations Pablo also on his successful master's thesis!
May 2026
Our new work “Chemical Origins of Non-Bonded Interactions Within and Between Solids” is now available on arXiv!
Our new work “Chemical Origins of Non-Bonded Interactions Within and Between Solids” by P.J. is now available on arXiv! This work extends energy decomposition analysis to solid-state materials, allowing us to identify the physical and chemical contributions to interactions within and between solids. Congratulations P.J.!
May 2026
Our work A Scalable Translationally Invariant Variational Theory of Ab Initio Polarons" is now available on arXiv!
Our new work "A Scalable Translationally Invariant Variational Theory of Ab Initio Polarons" by Moritz is now out on arXiv! This work introduces an efficient variational method for simulating polarons in real materials. The method is scalable to large systems and provides accurate predictions of polaron binding energies and electronic band structures across different materials. Congratulations Moritz on this work!
Feb 2026
Check out our new work on solid state AFQMC!
Our new work "Ab initio auxiliary-field quantum Monte Carlo in the thermodynamic limit" is now out on arXiv! This new work led by Jinghong pushes solid state AFQMC calculations to the thermodynamic-limit and complete-basis-set limit by utilizing techniques designed to reduce the storage and computational cost. Congratulations to everyone who contributed to this work!
Feb 2026
Our new work on all-electron periodic Coulomb matrix build is out on J. Chem. Phys.!
Our work is now published in J. Chem. Phys.. The preprint "Efficient All-Electron Periodic Fourier-Transformed Coulomb Method", can also be found arXiv! This work enables efficient Gaussian-based semi-local density functional calculations using dense k-point meshes and traditional molecular Gaussian basis sets. Congratulations to Hieu and Adam!
Nov 2025
Tong awarded Gordon and Betty Moore Foundation postdoctoral fellowship!
Congrats to Tong on receiving Gordon and Betty Moore Foundation postdoctoral fellowship support! Tong was nominated by Department of Chemistry & Chemical Biology and selected as one of three awardees across the Harvard's FAS Division of Science.
Aug 2025
Check out our new works!
Two new works from the group are out! We present a new implementation for gaussian-based grand canonical DFT with implicit solvation in "Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry", published in JCTC, and propose a new regularized perturbation theory method for realistic solid-state systems in "Regularized Perturbation Theory for Ab initio Solids", now out in JPCL. Congratulations to Anton and Nemo!
July 2025
Check out our new work on the generalized quantum master equation!
We present a rigorous analysis of the discretization error in the generalized quantum master equation in our new work "On the Discretization Error of the Discrete Generalized Quantum Master Equation", now out on arxiv and accepted in JCP! Congratulations to Ruojing Peng on her first publication with the group!
June 2025
Check out our new work on integral screening for periodic systems!
We present a new efficient screening scheme for two-electron, three-center integrals under periodic boundary conditions in the new book "Advances in Quantum Chemistry", as the chapter "Distance-based screening of short-range integrals for periodic systems in Q-Chem". Congratulations to Hieu Dinh and Adam Rettig on this work!
May 2025
Our review on quantum computing algorithms for sampling problems in computational chemistry is published on Chemical Reviews!
How can quantum computers transform sampling challenges in computational chemistry? Our review "Walking through Hilbert Space with Quantum Computers" is published on Chemical Reviews. We review the latest quantum algorithms designed to compute equilibrium and dynamical properties of complex chemical systems and provide our perspectives.
April 2025
G2s pass qualification examination!
The group celebrates with some champagne! Congratulations Aadi, Anton, Jinghong, Moritz, and Nemo! Get updated on their future works.
March 2025
Our group's work on open quantum dynamics is highlighted as "Top 25 Physics Articles of 2024" by Nature Communications!
Our group's paper "Unified framework for open quantum dynamics with memory" by Felix, Lachlan, and Joonho, is featured as "Top 25 Physics Articles of 2024" by Nature Communications! Check out the full list here.
January 2025
Check out our perspectives on solid-state quantum chemistry developments!
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.
January 2025
The first-ever combination of MPS trial and AFQMC for fermionic systems!
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.
December 2024
Lee group Holiday Retreat
The group enjoys a holiday retreat at Plymouth!
October 2024
Our AFQMC package ipie has a new release paper highlighting major improvements!
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
September 2024
Our first paper on open-quantum system dynamics is out in Nature Communications!
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.
May 2024
Adam wins Q-Chem Michael Wormit Award!
Adam wins the annual Q-Chem Michael Wormit Award for outstanding Q-Chem developer. Congratulations Adam!
April 2024
PJ Wins Prestigious "2024 Arnold O. Beckman Postdoctoral Fellowship in Chemical Sciences"
Congratulations PJ! See press article here
April 2024
Hieu passes qualification examination!
Congratulations Hieu! Get updated on his future works.
January 2024
Adam receives HQI Postdoctoral Fellowship
Congratulations Adam!
December 2023
Lee Group Holiday Party!
PJ graciously hosts the members for a Holiday Party celebrating the coming Christmas and New Year. What fun!
November 2023
The second group outing.
Joonho and the members enjoy a Thanksgiving lunch in company at Smoke Shop. Yum!
August 2023
Joonho named a Laureate of the 2023 Blavatnik Regional Awards for Young Scientists!
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.
August 2023
PJ Robinson and Adam Rettig join the group!
We welcome postdocs PJ Robinson from Columbia University and Adam Rettig from UC Berkeley.
August 2023
The group visits the Harvard Museum of Natural History!
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.
July 2023
Tong and Zeyu join the group!
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.
July 2023
The group officially starts!
Reach out if you'd like to join, and keep an eye out for our upcoming works.
April 2023
Adrian joins the group!
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.
December 2022
Artur and Hieu join the group!
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.

Copyright © 2023 Joonho Lee