An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors JW Furness, Y Zhang, C Lane, IG Buda, B Barbiellini, RS Markiewicz, ... Communications Physics 1 (1), 1-6, 2018 | 43 | 2018 |

Non-perturbative calculation of molecular magnetic properties within current-density functional theory EI Tellgren, AM Teale, JW Furness, KK Lange, U Ekström, T Helgaker The Journal of chemical physics 140 (3), 034101, 2014 | 32 | 2014 |

Antiferromagnetic ground state of : A parameter-free *ab initio* descriptionC Lane, JW Furness, IG Buda, Y Zhang, RS Markiewicz, B Barbiellini, ... Physical Review B 98 (12), 125140, 2018 | 31 | 2018 |

Current density functional theory using meta-generalized gradient exchange-correlation functionals JW Furness, J Verbeke, EI Tellgren, S Stopkowicz, U Ekström, ... Journal of chemical theory and computation 11 (9), 4169-4181, 2015 | 29 | 2015 |

Enhancing the efficiency of density functionals with an improved iso-orbital indicator JW Furness, J Sun Physical Review B 99 (4), 041119, 2019 | 18 | 2019 |

Competing stripe and magnetic phases in the cuprates from first principles Y Zhang, C Lane, JW Furness, B Barbiellini, JP Perdew, RS Markiewicz, ... Proceedings of the National Academy of Sciences 117 (1), 68-72, 2020 | 14 | 2020 |

Electron localisation function in current-density-functional theory JW Furness, U Ekström, T Helgaker, AM Teale Molecular Physics 114 (7-8), 1415-1422, 2016 | 8 | 2016 |

First-principles calculation of spin and orbital contributions to magnetically ordered moments in C Lane, Y Zhang, JW Furness, RS Markiewicz, B Barbiellini, J Sun, ... Physical Review B 101 (15), 155110, 2020 | 4 | 2020 |

Subtlety of TiO_{2} phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction errorY Zhang, JW Furness, B Xiao, J Sun The Journal of Chemical Physics 150 (1), 014105, 2019 | 4 | 2019 |

Landscape of competing stripe and magnetic phases in cuprates Y Zhang, C Lane, JW Furness, B Barbiellini, RS Markiewicz, A Bansil, ... arXiv preprint arXiv:1809.08457, 2018 | 4 | 2018 |

Connections between variation principles at the interface of wave-function and density-functional theories TJP Irons, JW Furness, MS Ryley, J Zemen, T Helgaker, AM Teale The Journal of chemical physics 147 (13), 134107, 2017 | 3 | 2017 |

Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic *U*Y Zhang, J Furness, R Zhang, Z Wang, A Zunger, J Sun Physical Review B 102 (4), 045112, 2020 | 2 | 2020 |

Ab intio description of the electronic structure of high-temperature cuprate superconductors: A Comparative Density Functional Study K Pokharel, C Lane, JW Furness, R Zhang, J Ning, B Barbiellini, ... arXiv preprint arXiv:2004.08047, 2020 | 1 | 2020 |

Tunable catalytic activity of cobalt-intercalated layered MnO2 for water oxidation through confinement and local ordering J Ning, JW Furness, Y Zhang, AC Thenuwara, RC Remsing, ML Klein, ... Journal of Catalysis 374, 143-149, 2019 | 1 | 2019 |

Density functional theory J Sun, JW Furness, Y Zhang Mathematical Physics in Theoretical Chemistry, 119-159, 2019 | 1 | 2019 |

Examining the order-of-limits problem and lattice constant performance of the Tao--Mo Functional JW Furness, N Sengupta, J Ning, A Ruzsinszky, J Sun arXiv preprint arXiv:2004.01773, 2020 | | 2020 |

Characterizing Single-Molecule Magnets using Density Functional Theory H Fitzhugh, J Furness, J Sun Bulletin of the American Physical Society 65, 2020 | | 2020 |

How accurate can a metaGGA+ vdW functional be simultaneously for chemisorption and physisorption of molecular adsorption on transition metal surfaces? M Kothakonda, R Zhang, J Ning, J Furness, J Sun Bulletin of the American Physical Society 65, 2020 | | 2020 |

What can Density Functional Theory tell us about Pseudogaps? R Markiewicz, Y Zhang, C Lane, J Furness, M Matzelle, B Barbiellini, ... Bulletin of the American Physical Society 65, 2020 | | 2020 |

The Importance of Smoothness with Exact Constraints in Functional Design J Furness, A Kaplan, J Perdew, J Sun Bulletin of the American Physical Society 65, 2020 | | 2020 |