Hait Group at Columbia University in the City of New York

Publications

Google scholar might be slightly more up to date.

49. Complete Active Space Self-Consistent Field with GPU-Accelerated Density Fitting
    R. Wang, Y. Wang, L. Lu, D. Hait, T.J. Martínez.
    ChemRxiv 2025.
50. Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations.
    Y. Wang*, D. Hait*, P.A. Unzueta, J.H. Zhang, T.J. Martínez.
    arXiv:2410.22278 2024.
51. Locating Ab Initio Transition States via Geodesic Construction on Machine-Learned Potential Energy Surfaces.
    D. Hait, J.D. Estrada-Pabón, M. Stoehr, T.J. Martínez.
    J. Chem. Theory Comput. ASAP. 2025.
52. Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory.
    R. Kang*, L.A. Cunha*, D. Hait, M. Head-Gordon.
    J. Chem. Theory Comput. 21, 8391–8405. 2025.
53. Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry.
    J. Hendrix*, D. Hait*, H.A. Michelsen, M. Head-Gordon.
    Proc. Natl. Acad. Sci. USA. 121, e2202744121. 2024.
54. Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications.
    Y. Wang, D. Hait, K.G. Johnson, O.J. Fajen, J.H. Zhang, R.D. Guerrero, T.J. Martínez.
    J. Chem. Phys. 161, 174118. 2024.
55. Attosecond Probing of Coherent Vibrational Dynamics in CBr₄.
    J.H. Ou, D. Hait, P. Rupprecht, J. E. Beetar, T.J. Martínez, S.R. Leone.
    J. Phys. Chem. A. 128, 9208–9217. 2024.
56. Measurement of Coherent Vibrational Dynamics with X-ray Transient Absorption Spectroscopy Simultaneously at the Carbon K- and Chlorine L_2,3– Edges.
    A.D. Ross*, D. Hait*, V. Scutelnic, D.M. Neumark, M. Head-Gordon, S.R. Leone.
    Commun. Phys. 7, 304. 2024.
57. Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning.
    D. Hait*, D. Lahana*, O.J. Fajen*, A.S.P. Paz, P.A. Unzueta, B. Rana, L. Lu, Y. Wang, E.F. Kjønstad, H. Koch, T.J. Martínez.
    J. Chem. Phys. 160, 244101. 2024.
58. Understanding Ion-transfer Reactions in Silver Corrosion and Electrodeposition from First-principles Calculations and Experiments.
    R. Kang, Y. Zhao, D. Hait, J.A. Gauthier, P.A. Kempler, K.A. Thurman, S.W. Boettcher, M. Head-Gordon.
    Chem. Sci. 15, 4996-5008. 2024.
59. Predicting the X-ray Absorbtion Spectrum of Ozone with Single Configuration State Functions.
    D. Hait, T.J. Martínez.
    J. Chem. Theory Comput. 20, 873–881. 2024.
60. When Is a Bond Broken? The Polarizability Perspective.
    D. Hait, M. Head-Gordon.
    Angew. Chem. Int. Ed. 62, e202312078. 2023. Selected as a HOT Paper. A profile of D.H. also appeared in the journal.
61. Probing C-I Bond Fission in the UV Photochemistry of 2-Iodothiophene with Core-to-Valence Transient Absorption Spectroscopy.
    B.W. Toulson*, D. Hait*, D. Faccialà, D.M. Neumark, S.R. Leone, M. Head-Gordon, O. Gessner.
    J. Chem. Phys. 159, 034304. 2023.
62. Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver.
    U. Baek, D. Hait, J. Shee, O. Leimkuhler, W.J. Huggins, T.F. Stetina, M. Head-Gordon, K.B. Whaley.
    Phys. Rev. X Quantum. 4, 030307. 2023.
63. Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy.
    E. Ridente*, D. Hait*, E.A. Haugen, A.D. Ross, D.M. Neumark, M. Head-Gordon, S.R. Leone.
    Science. 380, 713-717. 2023.
64. Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron Withdrawing Groups.
    E.A. Haugen, D. Hait, V. Scutelnic, T. Xue, M. Head-Gordon, S.R. Leone.
    J. Phys. Chem. A. 127, 634–644. 2023.
65. Jahn-Teller Distortion and Dissociation of CCl₄⁺ by Transient X-ray Spectroscopy Simultaneously at the Carbon K- and Chlorine L-Edge.
    A.D. Ross*, D. Hait*, V. Scutelnic, E.A. Haugen, E. Ridente, M.B. Balkew, D.M. Neumark, M. Head-Gordon, S.R. Leone.
    Chem. Sci. 13, 9310-9320. 2022.
66. Computing x-ray absorption spectra from linear-response particles atop optimized holes.
    D. Hait, K.J. Oosterbaan, K. Carter-Fenk, M. Head-Gordon.
    J. Chem. Phys. 156, 201104. 2022.
67. Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to four.
    J. Liang, X. Feng, D. Hait, M. Head-Gordon.
    J. Chem. Theory Comput. 18, 3460-3473. 2022.
68. Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware.
    K. Klymko, C. Mejuto-Zaera, S.J. Cotton, F. Wudarski, M. Urbanek, D. Hait, M. Head-Gordon, K.B. Whaley, J. Moussa, N. Wiebe, W.A. de Jong, N.M. Tubman.
    Phys. Rev. X Quantum. 3, 020323. 2022.
69. Relativistic Orbital Optimized Density Functional Theory for Accurate Core-Level Spectroscopy.
    L.A. Cunha*, D. Hait*, R. Kang, Y. Mao, M. Head-Gordon.
    J. Phys. Chem. Lett. 13, 3438–3449. 2022.
70. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
    E. Epifanovsky et al..
    J. Chem. Phys. 155, 084801. 2021. (D.H. classified as mid-tier contributor out of three tiers).
71. Exploring Spin Symmetry-Breaking Effects for Static Field Ionization of Atoms: Is There an Analog to the Coulson-Fischer Point in Bond Dissociation?
    L.A. Cunha, J. Lee, D. Hait, C. W. McCurdy, M. Head-Gordon.
    J. Chem. Phys. 155, 014309. 2021.
72. Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition.
    J. Shee, M. Loipersberger, D. Hait, J. Lee, M. Head-Gordon.
    J. Chem. Phys. 154, 194109. 2021.
73. Two-Coordinate Iron(I) Complexes on the Edge of Stability: Influence of Dispersion and Steric Effects.
    R.J. Witzke, D. Hait, M. Head-Gordon, T.D. Tilley.
    Organometallics. 40, 1758–1764. 2021.
74. Orbital Optimized Density Functional Theory for Electronic Excited States.
    D. Hait, M. Head-Gordon.
    J. Phys. Chem. Lett. 12, 4517-4529. 2021.
75. Too big, too small or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems.
    D. Hait*, Y.H. Liang*, M. Head-Gordon.
    J. Chem. Phys. 154, 074109. 2021.
76. Electron-nuclear dynamics accompanying proton-coupled electron transfer.
    Y. Yoneda, S.J. Mora, J. Shee, B.L. Wadsworth, E.A. Arsenault, D. Hait, G. Kodis, D. Gust, G.F. Moore, A.L. Moore, M. Head-Gordon, T.A. Moore, G.R. Flemming.
    J. Am. Chem. Soc. 143, 3104-3112. 2021.
77. Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals.
    A. Rettig*, D. Hait*, L.W. Bertels, M. Head-Gordon.
    J. Chem. Theory Comput. 16, 7473-7489. 2020.
78. The Ground State Electronic Energy of Benzene.
    J.J. Eriksen et al..
    J. Phys. Chem. Lett. 11, 8922-8929. 2020. (Publication reporting results of a blind test, D.H. led the Berkeley team).
79. Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations.
    D. Hait, E.A. Haugen, Z. Yang, K.J. Oosterbaan, S.R. Leone, M. Head-Gordon.
    J. Chem. Phys. 153, 134108. 2020.
80. Bimetallic mechanism for alkyne cyclotrimerization with a two-coordinate Fe precatalyst.
    R.J. Witzke, D. Hait, K. Chakarawet, M. Head-Gordon, T.D. Tilley.
    ACS Catal. 10, 7800–7807. 2020.
81. Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States.
    K.J. Oosterbaan, A.F. White, D. Hait, M. Head-Gordon.
    Phys. Chem. Chem. Phys. 22, 8182-8192. 2020.
82. Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method.
    N.M. Tubman, C.D. Freeman, D.S. Levine, D. Hait, M. Head-Gordon, K.B. Whaley.
    J. Chem. Theory Comput. 16, 2139-2159. 2020.
83. CASSCF with Extremely Large Active Spaces using the Adaptive Sampling CI Method.
    D.S. Levine, D. Hait, N.M. Tubman, S. Lehtola, K.B. Whaley, M. Head-Gordon.
    J. Chem. Theory Comput. 16, 2340-2354. 2020.
84. Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory.
    D. Hait, M. Head-Gordon.
    J. Chem. Theory Comput. 16, 1699-1710. 2020.
85. Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach.
    D. Hait, M. Head-Gordon.
    J. Phys. Chem. Lett. 11, 775-786. 2020.
86. Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations.
    D. Hait*, A. Rettig*, M. Head-Gordon.
    Phys. Chem. Chem. Phys. 21, 21761-21775. 2019. Selected as a PCCP HOT Article, and as Editor’s choice.
87. What levels of coupled cluster theory are appropriate for transition metal systems? A study using near exact quantum chemical values for 3d transition metal binary compounds.
    D. Hait, N.M. Tubman, D.S. Levine, K.B. Whaley, M. Head-Gordon.
    J. Chem. Theory Comput. 15, 5370-5385. 2019.
88. Chemoenzymatic platform for synthesis of chiral organofluorines based on type II aldolases.
    J. Fang, D. Hait, M. Head-Gordon, M.C.Y. Chang.
    Angew. Chem. Int. Ed. 58, 11841-11845. 2019.
89. Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H₂.
    D. Hait*, A. Rettig*, M. Head-Gordon.
    J. Chem. Phys. 150, 094115. 2019. Selected as Featured article.
90. Delocalization errors in density functional theory are essentially quadratic in fractional electron number.
    D. Hait, M. Head-Gordon.
    J. Phys. Chem. Lett., 9, 6280-6288. 2018.
91. Bimolecular reaction dynamics in the phenyl-silane system: Exploring the prototype of a radical substitution mechanism.
    M. Lucas, A.M. Thomas, T. Yang, R.I. Kaiser, A.M. Mebel, D. Hait, M. Head-Gordon.
    J. Phys. Chem. Lett. 9, 5135-5142. 2018.
92. How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry.
    D. Hait, M. Head-Gordon.
    Phys. Chem. Chem. Phys. 20, 19800-19810. 2018. Selected as a PCCP HOT Article.
93. xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS.
    D. Hait, M. Head-Gordon.
    J. Chem. Phys. 148, 171102. 2018. Selected as Editor’s Pick.
94. How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values.
    D. Hait, M. Head-Gordon.
    J. Chem. Theory Comput. 14, 1969-1981. 2018.
95. A hybrid memory kernel approach for condensed phase non-adiabatic dynamics.
    D. Hait, M. Mavros, T. Van Voorhis.
    J. Chem. Phys. 147, 014108. 2017.
96. Condensed phase electron transfer beyond the Condon approximation.
    M. Mavros, D. Hait, T. Van Voorhis.
    J. Chem. Phys. 145, 214105. 2016.
97. Prediction of excited state energies and singlet-triplet gaps of charge-transfer states using a Restricted Open-Shell Kohn-Sham approach.
    D. Hait, T. Zhu, D. P. McMahon, T. Van Voorhis.
    J. Chem. Theory Comput. 12, 3353-3359. 2016.