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Martin Head-Gordon

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Papers (21)

  1. Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction physics.comp-ph · 2026 · author #3
  2. DFT-assisted natural abundance 13C zero-field NMR via optical magnetometry physics.chem-ph · 2026 · author #7
  3. A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography physics.chem-ph · 2019 · author #6
  4. Two Single-Reference Approaches to Singlet Biradicaloid Problems: Complex, Restricted Orbitals and Approximate Spin-Projection Combined With Regularized Orbital-Optimized M{\o}ller-Plesset Perturbation Theory physics.chem-ph · 2019 · author #2
  5. Distinguishing Artificial and Essential Symmetry Breaking in a Single Determinant: Approach and Application to the C$_{60}$, C$_{36}$, and C$_{20}$ Fullerenes physics.chem-ph · 2018 · author #2
  6. Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H$_2$ physics.chem-ph · 2018 · author #3
  7. Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation quant-ph · 2018 · author #3
  8. Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices quant-ph · 2018 · author #10
  9. 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 physics.chem-ph · 2018 · author #3
  10. Delocalization errors in density functional theory are essentially quadratic in fractional occupation number physics.chem-ph · 2018 · author #2
  11. An efficient deterministic perturbation theory for selected configuration interaction methods cond-mat.str-el · 2018 · author #4
  12. Regularized Orbital-Optimized Second-Order M{\o}ller-Plesset Perturbation Theory: A Reliable Fifth-Order Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers physics.chem-ph · 2018 · author #2
  13. 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 physics.chem-ph · 2018 · author #2
  14. Reaction Mechanism of the Selective Reduction of CO$_2$ to CO by a Tetraaza [Co$^\text{II}$N$_4$H]$^{2+}$ Complex in the Presence of Protons physics.chem-ph · 2018 · author #5
  15. How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values physics.chem-ph · 2017 · author #2
  16. Cluster decomposition of full configuration interaction wave functions: a tool for chemical interpretation of systems with strong correlation cond-mat.str-el · 2017 · author #4
  17. Orbital optimization in the perfect pairing hierarchy. Applications to full-valence calculations on linear polyacenes cond-mat.str-el · 2017 · author #3
  18. Ultrafast Triplet Pair Formation and Subsequent Thermally Activated Dissociation Control Efficient Endothermic Singlet Exciton Fission physics.chem-ph · 2017 · author #12
  19. Cost-effective description of strong correlation: efficient implementations of the perfect quadruples and perfect hextuples models cond-mat.str-el · 2016 · author #3
  20. A deterministic alternative to the full configuration interaction quantum Monte Carlo method cond-mat.str-el · 2016 · author #4
  21. Simulated Quantum Computation of Molecular Energies quant-ph · 2006 · author #4

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