Publications
- Modular Approach to Selected Configuration Interaction in an Arbitrary Spin Basis: Implementation and Comparison of Approaches.
A. W. Prentice, J. P. Coe, and M. J. Paterson, J. Chem. Theory Comput. (2023).
- Analytic Non-adiabatic Couplings for Selected Configuration Interaction via Approximate Degenerate Coupled Perturbed Hartree-Fock.
J. P. Coe, J. Chem. Theory Comput. 19, 8053 (2023).
- Analytic Gradients for Selected Configuration Interaction.
J. P. Coe, J. Chem. Theory Comput. 19, 874 (2023).
- Towards high-resolution X-ray scattering as a probe of electron correlation.
A. Moreno Carrascosa, J. P. Coe, M. Simmermacher, M. J. Paterson, and A. Kirrander, Phys. Chem. Chem. Phys. 24, 24542 (2022).
- Efficient Computation of Two-Electron Reduced Density Matrices via Selected Configuration Interaction.
J. P. Coe, A. Moreno Carrascosa, M. Simmermacher, A. Kirrander, and M. J. Paterson, J. Chem. Theory Comput. 18, 6690 (2022).
- Machine learning configuration interaction for ab initio potential energy curves.
J. P. Coe, J. Chem. Theory Comput. 15, 6179 (2019). (Articles On Request)
- A systematic construction of configuration interaction wavefunctions in the complete CI space.
A. W. Prentice, J. P. Coe, and M. J. Paterson, J. Chem. Phys. 151, 164112 (2019).
- Lattice density-functional theory for quantum chemistry.
J. P. Coe, Phys. Rev. B 99, 165118 (2019).
- Machine learning configuration interaction.
J. P. Coe, J. Chem. Theory Comput. 14, 5739 (2018). (Articles On Request)
- Testing density-functional approximations on a lattice and the limits of the related Hohenberg-Kohn-type theorem.
V. V. França, J. P. Coe and I. D'Amico, Sci. Rep. 8, 664 (2018).
- Development of spin-orbit coupling for stochastic configuration interaction techniques.
P. Murphy, J. P. Coe, and M. J. Paterson, J. Comp. Chem. 39, 319 (2018).
- Investigation of challenging spin systems using Monte Carlo configuration interaction and the density matrix renormalization group.
J. P. Coe, N. M. S. Almeida and M. J. Paterson, J. Comp. Chem. 38, 2701 (2017). (Repository)
- Open-shell systems investigated with Monte Carlo configuration interaction.
J. P. Coe and M. J. Paterson, Int. J. Quantum Chem. 116, 1772 (2016). (Repository)
- Positronic Molecule Calculations Using Monte Carlo Configuration Interaction.
J. P. Coe and M. J. Paterson, Chem. Phys. Lett. 645, 106 (2016). (Repository)
- On the Excited States of the Nickel Carbonyls Ni(CO) and Ni(CO)4: Challenging Molecules for Electronic Structure Theory.
R. G. McKinlay, N. M. S. Almeida, J. P. Coe and M. J. Paterson, J. Phys. Chem. A 119, 10076 (2015). (Repository)
- Investigating multireference character and correlation in quantum chemistry.
J. P. Coe and M. J. Paterson, J. Chem. Theory Comput. 11, 4189 (2015). (Repository)
- Uniqueness of density-to-potential mapping for fermionic lattice systems.
J. P. Coe, I. D'Amico and V. V. França, EuroPhys. Lett. 110, 63001 (2015). (ARXIV)
- Multireference X-ray emission and absorption spectroscopy calculations from Monte Carlo configuration interaction.
J. P. Coe and M. J. Paterson, Theor. Chem. Acc. 134, 58 (2015). (ARXIV)
- Approaching exact hyperpolarizabilities via sum-over-states Monte Carlo configuration interaction.
J. P. Coe and M. J. Paterson, J. Chem. Phys. 141, 124118 (2014). (ARXIV)
- Applying Monte Carlo configuration interaction to transition metal dimers: Exploring the balance between static and dynamic correlation.
J. P. Coe, P. Murphy and M. J. Paterson, Chem. Phys. Lett. 604, 46 (2014). (ARXIV)
- Characterizing a configuration interaction excited state using natural transition geminals.
J. P. Coe and M. J. Paterson, Mol. Phys. 112, 733 (2014). (ARXIV)
- State-averaged Monte Carlo configuration interaction applied to electronically excited states.
J. P. Coe and M. J. Paterson, J. Chem. Phys. 139, 154103 (2013). (ARXIV)
- Monte Carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities.
J. P. Coe, D. J. Taylor, and M. J. Paterson, J. Comp. Chem. 34, 1083 (2013). (ARXIV)
- Development of Monte Carlo configuration interaction: Natural orbitals and second-order perturbation theory.
J. P. Coe and M. J. Paterson, J. Chem. Phys. 137, 204108 (2012). (ARXIV)
- Calculations of potential energy surfaces using Monte Carlo configuration interaction.
J. P. Coe, D. J. Taylor, and M. J. Paterson, J. Chem. Phys. 137, 194111 (2012). (ARXIV)
- Review article: "Novel Truncated and Stochastic Approaches to Configuration Interaction".
J. P. Coe and M. J. Paterson, Recent Res. Devel. Chem. Physics 6, 41 (2012).
- Pinning effect and QPT-like behavior for two particles confined by a core-shell potential.
P. P. Marchisio, J. P. Coe, and I. D'Amico, arXiv:1201.3541 (2012). (ARXIV)
- D'Amico et al. Reply:.
I. D'Amico, J. P. Coe, V. V. França, and K. Capelle, Phys. Rev. Lett. 107, 188902 (2011).
- Quantum Mechanics in Metric Space: Wave Functions and Their Densities.
I. D'Amico, J. P. Coe, V. V. França, and K. Capelle, Phys. Rev. Lett. 106, 050401 (2011). (ARXIV)
- Approximation of the entanglement in quantum dot chains using Hubbard models.
J. P. Coe, V. V. França, and I. D'Amico, J. Phys.: Conf. Ser. 286, 012048 (2011).
- Feasibility of approximating spatial and local entanglement in long-range interacting systems using the extended Hubbard model.
J. P. Coe, V. V. França and I. D'Amico, EuroPhys. Lett. 93, 10001, (2011). (ARXIV)
- Entanglement and position-space information entropy: Hubbard model as an approximation to nanostructure systems.
J. P. Coe, V. V. França and I. D'Amico, J. Phys: Conf. Ser. 245, 012110 (2011).
- Entanglement variations in model core-shell quantum dots.
P. P. Marchisio, J. P. Coe, and I. D'Amico, J. Phys.: Conf. Ser. 245, 012051 (2010).
- Hubbard model as an approximation to the entanglement in nanostructures.
J. P. Coe, V. V. França, and I. D'Amico, Phys. Rev. A 81, 052321 (2010). (ARXIV)
- Geometry induced entanglement transitions in nanostructures.
J. P. Coe, S. Abdullah, and I. D'Amico, J. Appl. Phys. 107, 09E110 (2010). (ARXIV)
(selected for the May 2010 issue of Virtual Journal of Quantum Information)
- The entanglement of few-particle systems when using the local-density approximation.
J. P. Coe and I. D'Amico, J. Phys.: Conf. Ser. 254, 012010 (2010). (ARXIV)
- Exact and LDA entanglement of tailored densities in an interacting one-dimensional electron system.
J. P. Coe and I. D'Amico, J. Phys.: Conf. Ser. 200, 062003 (2010). (ARXIV)
- Erratum: Entanglement and density-functional theory: Testing approximations on Hooke's atom.
J. P. Coe, A. Sudbery, and I. D'Amico, Phys. Rev. B 82, 089902 (2010).
- Effect of confinement potential geometry on entanglement in quantum dot-based nanostructures.
S. Abdullah, J. P. Coe, and I. D'Amico, Phys. Rev. B 80, 235302 (2009). (ARXIV)
(selected for the December 14, 2009 issue of Virtual Journal of Nanoscale Science & Technology.)
(selected for the December 2009 issue of Virtual Journal of Quantum Information.)
- Reverse engineering in many-body quantum physics: Correspondence between many-body systems and effective single-particle equations.
J. P. Coe, K. Capelle, and I. D'Amico, Phys. Rev. A 79, 032504 (2009). (ARXIV)
- Entanglement in GaAs and CdSe quantum dots: Exact calculations and DFT approximations.
J. P. Coe, A. Sudbery, and I. D'Amico, Microelectronics journal 40, 499 (2009).
- Entanglement and density-functional theory: Testing approximations on Hooke's atom.
J. P. Coe, A. Sudbery, and I. D'Amico, Phys. Rev. B 77, 205122 (2008). (ARXIV)
(selected for the June 2, 2008 issue of Virtual Journal of Nanoscale Science & Technology.)
(selected for the June 2008 issue of Virtual Journal of Quantum Information.)