Publications
A comprehensive and up-to-date list of publications can be found on Google Scholar.
Preprints
Spin coupling is all you need: Encoding strong electron correlation on quantum computers
D. Marti-Dafcik, H. G. A. Burton, and D. P. Tew (submitted)Spin-coupled molecular orbitals: chemical intuition meets quantum chemistry
D. Marti-Dafcik, N. Lee, H. G. A. Burton, and D. P. Tew (submitted)
2024
Tiled unitary product states for strongly correlated Hamiltonians
H. G. A. Burton; Faraday Discuss. 254, 157 (2024)Accurate and gate-efficient quantum ansätze for electronic states without adaptive optimisation
H. G. A. Burton; Phys. Rev. Research 6, 023300 (2024)Excited state-specific CASSCF theory for the torsion of ethylene
S. Saade and H. G. A. Burton; J. Chem. Theory Comput. 20, 5105 (2024)Can GW Handle Multireference Systems?
A. Ammar, A. Marie, M. Rodríguez-Mayorga, H. G. A. Burton, and P.-F. Loos; J. Chem. Phys. 160, 114101 (2024)Rationale for the Extrapolation Procedure in Selected Configuration Interaction
H. G. A. Burton and P.-F. Loos; J. Chem. Phys. 160, 104102 (2024)Stochastic and low-scaling techniques: general discussion
A. Alavi et al; Faraday Discuss. 254, 451 (2024)Novel perturbative and variational methods for stronger correlations: general discussion
V. Abraham et al; Faraday Discuss. 254, 191 (2024)
2023
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)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)Convergence of Moller–Plesset perturbation theory for excited reference states
D.-G. Oprea and H. G. A. Burton; Adv. Quantum Chem. 88, 249 (2023)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
Generalized nonorthogonal matrix elements. II: Extension to arbitrary excitations
H. G. A. Burton; J. Chem. Phys. 157, 204109 (2022)Complex analysis of divergent perturbation theory at finite temperature
Yi Sun and H. G. A. Burton; J. Chem. Phys. 156, 171101 (2022)Energy Landscape of State-Specific Electronic Structure Theory
H. G. A. Burton; J. Chem. Theory Comput. 18, 1512 (2022)
2021
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)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)Generalised Nonorthogonal Matrix Elements: Unifying Wick's Theorem and the Slater–Condon Rules
H. G. A. Burton; J. Chem. Phys. 154, 144109 (2021)Hartree–Fock Critical Nuclear Charge in Two-Electron Atoms
H. G. A. Burton; J. Chem. Phys. 154, 111103 (2021)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)Energy Landscapes for Electronic Structure
H. G. A. Burton and D. J. Wales; J. Chem. Theory Comput. 17, 151 (2021)
2020
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)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
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)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)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)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
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
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
Holomorphic Hartree-Fock Theory: An Inherently Multireference Approach
H. G. A. Burton and A. J. W. Thom; J. Chem. Theory Comput. 12, 167 (2016)