Joonho Lee

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 39

Top Topics

Density Functional Theory

Machine Learning

Helicobacter Pylori

Transition Metal

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

Nature communications

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Felix Ivander, Lachlan P Lindoy, Joonho Lee
Unified framework for open quantum dynamics with memory. Nature communications 15 (1) (2024)
Chongxiao Zhao, Qi Ou, Joonho Lee, Wenjie Dou
Stochastic Resolution of Identity to CC2 for Large Systems: Excited State Properties. Journal of chemical theory and computation 20 (12) (2024)
Chongxiao Zhao, Qi Ou, Joonho Lee, Wenjie Dou
Stochastic Resolution of Identity to CC2 for Large Systems: Excited State Properties. Journal of chemical theory and computation (2024)
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3. The Journal of chemical physics 158 (16) (2023)
Seunghoon Lee, Joonho Lee, Huanchen Zhai, Yu Tong, Alexander M Dalzell, Ashutosh Kumar, Phillip Helms, Johnnie Gray, Zhi-Hao Cui, Wenyuan Liu, Michael Kastoryano, Ryan Babbush, John Preskill, David R Reichman, Earl T Campbell, Edward F Valeev, Lin Lin, Garnet Kin-Lic Chan
Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry. Nature communications 14 (1) (2023)
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3. The Journal of chemical physics 158 (16) (2023)
Adam Rettig, Joonho Lee, Martin Head-Gordon
Even Faster Exact Exchange for Solids via Tensor Hypercontraction. Journal of chemical theory and computation (2023)
Ryan Babbush, William J Huggins, Dominic W Berry, Shu Fay Ung, Andrew Zhao, David R Reichman, Hartmut Neven, Andrew D Baczewski, Joonho Lee
Quantum simulation of exact electron dynamics can be more efficient than classical mean-field methods. Nature communications 14 (1) (2023)
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3. The Journal of chemical physics 158 (16) (2023)
Arkajit Mandal, Ding Xu, Ankit Mahajan, Joonho Lee, Milan Delor, David R Reichman
Microscopic Theory of Multimode Polariton Dispersion in Multilayered Materials. Nano letters 23 (9) (2023)
Arkajit Mandal, Ding Xu, Ankit Mahajan, Joonho Lee, Milan Delor, David R Reichman
Microscopic Theory of Multimode Polariton Dispersion in Multilayered Materials. Nano letters (2023)
Michael S Chen, Joonho Lee, Hong-Zhou Ye, Timothy C Berkelbach, David R Reichman, Thomas E Markland
Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy. Journal of chemical theory and computation (2023)
John L Weber, Hung Vuong, Pierre A Devlaminck, James Shee, Joonho Lee, David R Reichman, Richard A Friesner
A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo. Journal of chemical theory and computation 18 (6) (2022)
Joonho Lee, Adam Rettig, Xintian Feng, Evgeny Epifanovsky, Martin Head-Gordon
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit. Journal of chemical theory and computation (2022)
William J Huggins, Bryan A O'Gorman, Nicholas C Rubin, David R Reichman, Ryan Babbush, Joonho Lee
Unbiasing fermionic quantum Monte Carlo with a quantum computer. Nature 603 (7901) (2022)
Fionn D Malone, Ankit Mahajan, James S Spencer, Joonho Lee
ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs. Journal of chemical theory and computation 19 (1) (2022)
Nicholas C Rubin, Joonho Lee, Ryan Babbush
Compressing Many-Body Fermion Operators under Unitary Constraints. Journal of chemical theory and computation 18 (3) (2022)
Wenjie Dou, Joonho Lee, Jian Zhu, Leopoldo Mejía, David R Reichman, Roi Baer, Eran Rabani
Time-Dependent Second-Order Green's Function Theory for Neutral Excitations. Journal of chemical theory and computation 18 (9) (2022)
Juan E Arias-Martinez, Leonardo A Cunha, Katherine J Oosterbaan, Joonho Lee, Martin Head-Gordon
Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach. Physical chemistry chemical physics : PCCP 24 (35) (2022)
Fionn D Malone, Ankit Mahajan, James S Spencer, Joonho Lee
ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs. Journal of chemical theory and computation 19 (1) (2022)
Fionn D Malone, Ankit Mahajan, James S Spencer, Joonho Lee
ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs. Journal of chemical theory and computation (2022)
Joonho Lee, Hung Q Pham, David R Reichman
Twenty Years of Auxiliary-Field Quantum Monte Carlo in Quantum Chemistry: An Overview and Assessment on Main Group Chemistry and Bond-Breaking. Journal of chemical theory and computation (2022)
Adam Rettig, James Shee, Joonho Lee, Martin Head-Gordon
Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory. Journal of chemical theory and computation 18 (9) (2022)
James Shee, Matthias Loipersberger, Adam Rettig, Joonho Lee, Martin Head-Gordon
Regularized Second-Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational Cost. The journal of physical chemistry letters 12 (50) (2021)
Luke W Bertels, Joonho Lee, Martin Head-Gordon
Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction. Journal of chemical theory and computation 17 (2) (2021)
Joonho Lee, Fionn D Malone, Miguel A Morales, David R Reichman
Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach. Journal of chemical theory and computation 17 (6) (2021)
Matthias Loipersberger, Luke W Bertels, Joonho Lee, Martin Head-Gordon
Exploring the Limits of Second- and Third-Order Møller-Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals. Journal of chemical theory and computation 17 (9) (2021)
Srimukh Prasad Veccham, Joonho Lee, Yuezhi Mao, Paul R Horn, Martin Head-Gordon
A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies. Physical chemistry chemical physics : PCCP 23 (2) (2021)
Joonho Lee, Fionn D Malone, Miguel A Morales
Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex. Journal of chemical theory and computation 16 (5) (2020)
Luke W Bertels, Joonho Lee, Martin Head-Gordon
Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions. The journal of physical chemistry letters 10 (15) (2019)
Joonho Lee, David W Small, Martin Head-Gordon
Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet. The Journal of chemical physics 149 (24) (2019)
Joonho Lee, Lin Lin, Martin Head-Gordon
Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory. Journal of chemical theory and computation 16 (1) (2019)
Joonho Lee, David W Small, Martin Head-Gordon
Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states. The Journal of chemical physics 151 (21) (2019)
Srimukh Prasad Veccham, Joonho Lee, Martin Head-Gordon
Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach. The Journal of chemical physics 151 (19) (2019)
Matthias Loipersberger, Joonho Lee, Yuezhi Mao, Akshaya K Das, Kevin Ikeda, Jonathan Thirman, Teresa Head-Gordon, Martin Head-Gordon
Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO2-· and Pyridine and Imidazole. The journal of physical chemistry. A 123 (44) (2019)
Joonho Lee, Martin Head-Gordon
Regularized Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers. Journal of chemical theory and computation 14 (10) (2018)
Joonho Lee, Donghyun Lee, Aleksey A Kocherzhenko, Loren Greenman, Daniel T Finley, Matthew B Francis, K Birgitta Whaley
Molecular Mechanics Simulations and Improved Tight-Binding Hamiltonians for Artificial Light Harvesting Systems: Predicting Geometric Distributions, Disorder, and Spectroscopy of Chromophores in a Protein Environment. The journal of physical chemistry. B 122 (51) (2018)
Joonho Lee, William J Huggins, Martin Head-Gordon, K Birgitta Whaley
Generalized Unitary Coupled Cluster Wave functions for Quantum Computation. Journal of chemical theory and computation 15 (1) (2018)
Joonho Lee, David W Small, Evgeny Epifanovsky, Martin Head-Gordon
Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes. Journal of chemical theory and computation 13 (2) (2017)