All Stories

  1. Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree–Fock Theory

    Article • Journal of Chemical Theory and Computation, September 2025, American Chemical Society (ACS)

    Hugh Burton

  2. Spin-generator coordinate method for electronic structure

    Article • The Journal of Chemical Physics, July 2025, American Institute of Physics

    Hugh Burton

  3. Spin-Symmetry Projected Constrained Unrestricted Hartree–Fock

    Article • Journal of Chemical Theory and Computation, May 2025, American Chemical Society (ACS)

    Hugh Burton

  4. Spin coupling is all you need: Encoding strong electron correlation in molecules on quantum computers

    Article • Physical Review Research, February 2025, American Physical Society (APS)

    Hugh Burton

  5. Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory

    Article • Journal of Chemical Theory and Computation, January 2025, American Chemical Society (ACS)

    Hugh Burton, David Wales

  6. JCTC Early Career Board Selects

    Article • Journal of Chemical Theory and Computation, July 2024, American Chemical Society (ACS)

    Hugh Burton

  7. Accurate and gate-efficient quantum Ansätze for electronic states without adaptive optimization

    Article • Physical Review Research, June 2024, American Physical Society (APS)

    Hugh Burton

  8. Excited State-Specific CASSCF Theory for the Torsion of Ethylene

    Article • Journal of Chemical Theory and Computation, June 2024, American Chemical Society (ACS)

    Hugh Burton

  9. Can GW handle multireference systems?

    Article • The Journal of Chemical Physics, March 2024, American Institute of Physics

    Hugh Burton

  10. Rationale for the extrapolation procedure in selected configuration interaction

    Article • The Journal of Chemical Physics, March 2024, American Institute of Physics

    Hugh Burton

  11. Novel perturbative and variational methods for stronger correlations: general discussion

    Article • Faraday Discussions, January 2024, Royal Society of Chemistry

    Hugh Burton

  12. Stochastic and low-scaling techniques: general discussion

    Article • Faraday Discussions, January 2024, Royal Society of Chemistry

    Hugh Burton

  13. Tiled unitary product states for strongly correlated Hamiltonians

    Article • Faraday Discussions, January 2024, Royal Society of Chemistry

    Hugh Burton

  14. Exact electronic states with shallow quantum circuits from global optimisation

    Article • npj Quantum Information, July 2023, Springer Science + Business Media

    Hugh Burton, David Wales

  15. Excited States, Symmetry Breaking, and Unphysical Solutions in State-Specific CASSCF Theory

    Article • The Journal of Physical Chemistry A, May 2023, American Chemical Society (ACS)

    Hugh Burton

  16. Convergence of Møller–Plesset perturbation theory for excited reference states

    Article • January 2023, Elsevier

    Hugh Burton

  17. Spin-constrained Hartree–Fock and the generator coordinate method for the 2-site Hubbard model

    Article • January 2023, Elsevier

    Hugh Burton

  18. Generalized nonorthogonal matrix elements. II: Extension to arbitrary excitations

    Article • The Journal of Chemical Physics, November 2022, American Institute of Physics

    Hugh Burton

  19. Complex analysis of divergent perturbation theory at finite temperature

    Article • The Journal of Chemical Physics, May 2022, American Institute of Physics

    Hugh Burton

  20. Energy Landscape of State-Specific Electronic Structure Theory

    Article • Journal of Chemical Theory and Computation, February 2022, American Chemical Society (ACS)

    Hugh Burton

  21. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

    Article • The Journal of Chemical Physics, August 2021, American Institute of Physics

    Anna Krylov, Dr. D. Vale Cofer-Shabica, Hugh Burton

  22. Variations of the Hartree–Fock fractional-spin error for one electron

    Article • The Journal of Chemical Physics, August 2021, American Institute of Physics

    Hugh Burton

  23. Generalized nonorthogonal matrix elements: Unifying Wick’s theorem and the Slater–Condon rules

    Article • The Journal of Chemical Physics, April 2021, American Institute of Physics

    Hugh Burton

  24. Hartree–Fock critical nuclear charge in two-electron atoms

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Hugh Burton

  25. Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them

    Article • Journal of Physics Condensed Matter, February 2021, Institute of Physics Publishing

    Hugh Burton

  26. Energy Landscapes for Electronic Structure

    Article • Journal of Chemical Theory and Computation, December 2020, American Chemical Society (ACS)

    Hugh Burton, David Wales

  27. Towards a Holomorphic Density Functional Theory

    Article • Journal of Chemical Theory and Computation, November 2020, American Chemical Society (ACS)

    Hugh Burton

  28. Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach

    Article • Journal of Chemical Theory and Computation, July 2020, American Chemical Society (ACS)

    Hugh Burton

  29. General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction

    Article • Journal of Chemical Theory and Computation, August 2019, American Chemical Society (ACS)

    Hugh Burton

  30. Parity-Time Symmetry in Hartree–Fock Theory

    Article • Journal of Chemical Theory and Computation, June 2019, American Chemical Society (ACS)

    Hugh Burton

  31. A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction

    Article • May 2019, American Chemical Society (ACS)

    Hugh Burton

  32. Field‐programmable gate arrays and quantum Monte Carlo: Power efficient coprocessing for scalable high‐performance computing

    Article • International Journal of Quantum Chemistry, February 2019, Wiley

    Hugh Burton

  33. Complex adiabatic connection: A hidden non-Hermitian path from ground to excited states

    Article • The Journal of Chemical Physics, January 2019, American Institute of Physics

    Hugh Burton, Hugh Burton

  34. Holomorphic Hartree–Fock Theory: The Nature of Two-Electron Problems

    Article • Journal of Chemical Theory and Computation, January 2018, American Chemical Society (ACS)

    Hugh Burton

  35. Microscopic Marangoni Flows Cannot Be Predicted on the Basis of Pressure Gradients

    Article • Physical Review Letters, November 2017, American Physical Society (APS)

    Hugh Burton

  36. Holomorphic Hartree–Fock Theory: An Inherently Multireference Approach

    Article • Journal of Chemical Theory and Computation, December 2015, American Chemical Society (ACS)

    Hugh Burton