Accurate and Numerically Efficient r2 SCAN Meta-Generalized Gradient Approximation JW Furness, AD Kaplan, J Ning, JP Perdew, J Sun
The journal of physical chemistry letters 11 (19), 8208-8215, 2020
497 2020 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), 11, 2018
133 2018 Antiferromagnetic ground state of ab initio description C Lane, JW Furness, IG Buda, Y Zhang, RS Markiewicz, B Barbiellini, ...
Physical Review B 98 (12), 125140, 2018
109 2018 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
96 2020 r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications S Ehlert, U Huniar, J Ning, JW Furness, J Sun, AD Kaplan, JP Perdew, ...
The Journal of Chemical Physics 154 (6), 2021
95 2021 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
88 2015 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), 2014
85 2014 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
63 2020 Enhancing the efficiency of density functionals with an improved iso-orbital indicator JW Furness, J Sun
Physical Review B 99 (4), 041119, 2019
53 2019 Subtlety of TiO2 phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error Y Zhang, JW Furness, B Xiao, J Sun
The Journal of chemical physics 150 (1), 2019
42 2019 Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals JW Furness, AD Kaplan, J Ning, JP Perdew, J Sun
The Journal of Chemical Physics 156 (3), 2022
36 2022 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
32 2020 Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: J Ning, M Kothakonda, JW Furness, AD Kaplan, S Ehlert, JG Brandenburg, ...
Physical Review B 106 (7), 075422, 2022
31 2022 Reliable lattice dynamics from an efficient density functional approximation J Ning, JW Furness, J Sun
Chemistry of Materials 34 (6), 2562-2568, 2022
19 2022 Self-consistent field methods for excited states in strong magnetic fields: A comparison between energy-and variance-based approaches G David, TJP Irons, AEA Fouda, JW Furness, AM Teale
Journal of Chemical Theory and Computation 17 (9), 5492-5508, 2021
19 2021 Density functional theory J Sun, JW Furness, Y Zhang
Mathematical Physics in Theoretical Chemistry, 119-159, 2019
18 2019 Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations K Pokharel, C Lane, JW Furness, R Zhang, J Ning, B Barbiellini, ...
npj Computational Materials 8 (1), 31, 2022
17 2022 Electron localisation function in current-density-functional theory JW Furness, U Ekström, T Helgaker, AM Teale
Molecular Physics 114 (7-8), 1415-1422, 2016
17 2016 Testing the r2 SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction M Kothakonda, AD Kaplan, EB Isaacs, CJ Bartel, JW Furness, J Ning, ...
ACS Materials Au 3 (2), 102-111, 2022
15 2022 Examining the order-of-limits problem and lattice constant performance of the Tao–Mo functional JS James W. Furness, Niladri Sengupta, Jinliang Ning, Adrienn Ruzsinszky
The Journal of Chemical Physics 152, 244112, 2020
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