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The Journal of Chemical Physics|January 17, 2015
Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theoryDavid W Small, Eric J Sundstrom, Martin Head-GordonThe Journal of Chemical Physics|March 10, 2015
A simple way to test for collinearity in spin symmetry broken wave functions: general theory and application to generalized Hartree FockDavid W Small, Eric J Sundstrom, Martin Head-GordonJournal of Chemical Theory and Computation|January 11, 2017
Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to OligoacenesJoonho Lee, David W Small, Evgeny Epifanovsky, et al.Physical Review Letters|October 2, 2019
Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry DilemmaJoonho Lee, Luke W Bertels, David W Small, 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-GordonThe Journal of Physical Chemistry. B|February 26, 2014
Separate electronic attenuation allowing a spin-component-scaled second-order Møller-Plesset theory to be effective for both thermochemistry and noncovalent interactionsMatthew Goldey, Martin Head-GordonJournal of the American Chemical Society|March 25, 2004
Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexesAndreas Dreuw, Martin Head-GordonJournal of Chemical Theory and Computation|February 5, 2020
Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional TheoryDiptarka Hait, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|January 17, 2014
ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategyNarbe Mardirossian, Martin Head-GordonPageof 45