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The Journal of Chemical Physics|August 1, 2016
A deterministic alternative to the full configuration interaction quantum Monte Carlo methodNorm M Tubman, Joonho Lee, Tyler Y Takeshita, et al.The Journal of Chemical Physics|October 31, 2021
Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductorsJoonho Lee, Xintian Feng, Leonardo A Cunha, et al.Physical Chemistry Chemical Physics : PCCP|August 25, 2022
Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approachJuan E Arias-Martinez, Leonardo A Cunha, Katherine J Oosterbaan, et al.Journal of Chemical Theory and Computation|August 30, 2024
The Staggered Mesh Method: Accurate Exact Exchange Toward the Thermodynamic Limit for SolidsStephen Jon Quiton, Hamlin Wu, Xin Xing, et al.The Journal of Physical Chemistry. A|October 18, 2019
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 ImidazoleMatthias Loipersberger, Joonho Lee, Yuezhi Mao, et al.The Journal of Chemical Physics|May 6, 2026
Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theoryAvijit Shee, Fabian M Faulstich, K Birgitta Whaley, et al.The Journal of Chemical Physics|October 24, 2024
A static quantum embedding scheme based on coupled cluster theoryAvijit Shee, Fabian M Faulstich, K Birgitta Whaley, et al.Journal of Chemical Theory and Computation|September 4, 2025
Optimized Auxiliary Functions for Robust Mitigation of Finite-Size Errors in Periodic Hybrid Density Functional TheoryStephen Jon Quiton, Juan D F Pottecher, Xin Xing, et al.The Journal of Chemical Physics|March 19, 2008
Hartree-Fock exchange computed using the atomic resolution of the identity approximationAlex Sodt, Martin Head-GordonThe Journal of Physical Chemistry Letters|October 20, 2018
Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation NumberDiptarka Hait, Martin Head-GordonPageof 735