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Joonho Lee
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Generalized unitary coupled cluster wave functions for quantum computation
J Lee, WJ Huggins, M Head-Gordon, KB Whaley
Journal of chemical theory and computation 15 (1), 311-324, 2018
2542018
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 084801, 2021
2382021
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
NM Tubman, J Lee, TY Takeshita, M Head-Gordon, KB Whaley
The Journal of chemical physics 145 (4), 044112, 2016
2382016
Time-crystalline eigenstate order on a quantum processor
X Mi, M Ippoliti, C Quintana, A Greene, Z Chen, J Gross, F Arute, K Arya, ...
Nature 601 (7894), 531-536, 2022
992022
Embedded mean-field theory
ME Fornace, J Lee, K Miyamoto, FR Manby, TF Miller
Journal of Chemical Theory and Computation, 2015
962015
Even more efficient quantum computations of chemistry through tensor hypercontraction
J Lee, DW Berry, C Gidney, WJ Huggins, JR McClean, N Wiebe, ...
PRX Quantum 2 (3), 030305, 2021
892021
A non-orthogonal variational quantum eigensolver
WJ Huggins, J Lee, U Baek, B O’Gorman, KB Whaley
New Journal of Physics 22 (7), 073009, 2020
872020
Virtual distillation for quantum error mitigation
WJ Huggins, S McArdle, TE O’Brien, J Lee, NC Rubin, S Boixo, ...
Physical Review X 11 (4), 041036, 2021
782021
Regularized orbital-optimized second-order Møller–Plesset perturbation theory: A reliable fifth-order-scaling electron correlation model with orbital energy dependent regularizers
J Lee, M Head-Gordon
Journal of chemical theory and computation 14 (10), 5203-5219, 2018
742018
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
PRC Kent, A Annaberdiyev, A Benali, MC Bennett, EJ Landinez Borda, ...
The Journal of chemical physics 152 (17), 174105, 2020
642020
Coupled-cluster valence-bond singles and doubles for strongly correlated systems: Block-tensor based implementation and application to oligoacenes
J Lee, DW Small, E Epifanovsky, M Head-Gordon
Journal of chemical theory and computation 13 (2), 602-615, 2017
582017
Unbiasing fermionic quantum Monte Carlo with a quantum computer
WJ Huggins, BA O’Gorman, NC Rubin, DR Reichman, R Babbush, J Lee
Nature 603 (7901), 416-420, 2022
462022
Distinguishing artificial and essential symmetry breaking in a single determinant: Approach and application to the C 60, C 36, and C 20 fullerenes
J Lee, M Head-Gordon
Physical Chemistry Chemical Physics 21 (9), 4763-4778, 2019
422019
Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized …
J Lee, M Head-Gordon
The Journal of Chemical Physics 150 (24), 244106, 2019
412019
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
J Lee, DW Small, M Head-Gordon
The Journal of chemical physics 151 (21), 214103, 2019
402019
Systematically improvable tensor hypercontraction: Interpolative separable density-fitting for molecules applied to exact exchange, second-and third-order Møller–Plesset …
J Lee, L Lin, M Head-Gordon
Journal of chemical theory and computation 16 (1), 243-263, 2019
352019
Third-order Møller–Plesset perturbation theory made useful? Choice of orbitals and scaling greatly improves accuracy for thermochemistry, kinetics, and intermolecular interactions
LW Bertels, J Lee, M Head-Gordon
The journal of physical chemistry letters 10 (15), 4170-4176, 2019
332019
Halogen−π Interactions between Benzene and X2/CX4 (X = Cl, Br): Assessment of Various Density Functionals with Respect to CCSD(T)
IS Youn, DY Kim, WJ Cho, JML Madridejos, HM Lee, M Kołaski, J Lee, ...
The Journal of Physical Chemistry A 120 (46), 9305-9314, 2016
292016
Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model …
J Lee, FD Malone, MA Morales
Journal of chemical theory and computation 16 (5), 3019-3027, 2020
272020
A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study
J Lee, MA Morales, FD Malone
The Journal of Chemical Physics 154 (6), 064109, 2021
262021
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