2 papers
physics.chem-ph2017
Molecular electronic structure in one-dimensional Coulomb systems
Caleb J. Ball, Pierre-François Loos, P. M. W. Gill
Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dim…
physics.chem-ph2016
Symmetry-broken local-density approximation for one-dimensional systems
Fergus J. M. Rogers, Caleb J. Ball, Pierre-François Loos
Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock…