Publications

2024:

25. Can GW Handle Multireference Systems?
    A. Ammar, A. Marie, M. Rodríguez-Mayorga, H. G. A. Burton, and P.-F. Loos, (Submitted)

2023:

24. Rationale for the Extrapolation Procedure in Selected Configuration Interaction
    H. G. A. Burton, and P.-F. Loos, (Submitted)
25. Symmetry-preserving and gate-efficient quantum circuits for quantum chemistry
    H. G. A. Burton, (Submitted)
26. Exact electronic states with shallow quantum circuits from global optimisation
    H. G. A. Burton, D. Marti-Dafcik, D. P. Tew, and D. J. Wales, npj Quantum Inf. 9, 75, (2023)
27. Excited states, symmetry breaking, and unphysical solutions in state-specific CASSCF theory
    A. Marie, and H. G. A. Burton, J. Phys. Chem. A 127, 4538, (2023)
28. Convergence of Moller–Plesset perturbation theory for excited reference states
    D.-G. Oprea, and H. G. A. Burton, Adv. Quantum Chem. 88, 249, (2023)
29. Spin-constrained Hartree–Fock and the generator coordinate method for the 2-site Hubbard model
    S. De Baerdemacker, A. Ayati, H. G. A. Burton, X. De Vriendt, P. Bultinck, and G. Acke, Adv. Quantum Chem. 88, 161, (2023)

2022:

18. Generalized nonorthogonal matrix elements. II: Extension to arbitrary excitations
    H. G. A. Burton, J. Chem. Phys. 157, 204109, (2022)
19. Complex analysis of divergent perturbation theory at finite temperature
    Yi Sun and H. G. A. Burton, J. Chem. Phys. 156, 171101, (2022)
20. Energy Landscape of State-Specific Electronic Structure Theory
    H. G. A. Burton, J. Chem. Theory Comput. 18, 1512, (2022)

2021:

15. 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, 085801, (2021)
16. Variations of the Hartree–Fock fractional-spin error for one electron
    H. G. A. Burton, C. Marut, T. J. Daas, P. Gori-Giorgi, and P.-F. Loos, J. Chem. Phys. 155, 054107, (2021)
17. Generalised Nonorthogonal Matrix Elements: Unifying Wick's Theorem and the Slater–Condon Rules
    H. G. A. Burton, J. Chem. Phys. 154, 144109, (2021)
18. Hartree–Fock Critical Nuclear Charge in Two-Electron Atoms
    H. G. A. Burton, J. Chem. Phys. 154, 111103, (2021)
    [2021 Emerging Investigators Special Collection]
19. Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them
    A. Marie, H. G. A. Burton, and P.-F. Loos J. Phys. Condes. Matter 33, 283001, (2021)
20. Energy Landscapes for Electronic Structure
    H. G. A. Burton and D. J. Wales J. Chem. Theory Comput. 17, 151, (2021)

2020:

9. Towards a Holomorphic Density Functional Theory
   R. A. Zarotiadis, H. G. A. Burton, and A. J. W. Thom, J. Chem. Theory Comput. 16, 7400 (2020)
10. Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach
    H. G. A. Burton and A. J. W. Thom, J. Chem. Theory Comput. 16, 5586, (2020)

2019:

7. General Approach for Multireference Ground and Excited States using Nonorthogonal Configuration Interaction
   H. G. A. Burton and A. J. W. Thom, J. Chem. Theory Comput. 15, 4851, (2019)
8. Parity-Time Symmetry in Hartree-Fock Theory
   H. G. A. Burton, A. J. W. Thom and P.-F. Loos, J. Chem. Theory Comput. 15, 4374, (2019)
   [Selected for cover illustration]
9. Field-programmable gate arrays and quantum Monte Carlo: Power efficient coprocessing for scalable high-performance computing
   S. Cardamone, J. R. R. Kimmitt, H. G. A. Burton, T. J. Todman, S. Li, W. Luk and A. J. W. Thom, Int. J. Quantum Chem. 119, e25853, (2019)
10. Complex Adiabatic Connection: A Hidden Non-Hermitian Path from Ground to Excited States
    H. G. A. Burton, A. J. W. Thom and P.-F. Loos, J. Chem. Phys. 150, 041103, (2019)

2018:

3. Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems
   H. G. A. Burton, M. Gross and A. J. W. Thom, J. Chem. Theory Comput. 14, 607, (2018)

2017:

2. Microscopic Marangoni Flows Cannot Be Predicted on the Basis of Pressure Gradients
   Y. Liu, R. Ganti, H. G. A. Burton, X. Zhang, W. Wang and D. Frenkel, Phys. Rev. Lett. 119, 224502, (2017)

2016:

1. Holomorphic Hartree-Fock Theory: An Inherently Multireference Approach
   H. G. A. Burton and A. J. W. Thom, J. Chem. Theory Comput. 12, 167, (2016)