Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
1411 2016 The ABINIT project: Impact, environment and recent developments X Gonze, B Amadon, G Antonius, F Arnardi, L Baguet, JM Beuken, ...
Computer Physics Communications 248, 107042, 2020
642 2020 Electronic band structures of the scheelite materials Y Zhang, NAW Holzwarth, RT Williams
Physical Review B 57 (20), 12738, 1998
550 1998 A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions NAW Holzwarth, AR Tackett, GE Matthews
Computer Physics Communications 135 (3), 329-347, 2001
518 2001 Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format F Jollet, M Torrent, N Holzwarth
Computer Physics Communications 185 (4), 1246-1254, 2014
318 2014 Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids NAW Holzwarth, GE Matthews, RB Dunning, AR Tackett, Y Zeng
Physical Review B 55 (4), 2005, 1997
306 1997 Electronic structure and optical properties of CdMoO 4 and CdWO 4 Y Abraham, NAW Holzwarth, RT Williams
Physical Review B 62 (3), 1733, 2000
236 2000 X-ray form factors and the electronic structure of graphite NAW Holzwarth, SG Louie, S Rabii
Physical Review B 26 (10), 5382, 1982
225 1982 Structures, Li ND Lepley, NAW Holzwarth, YA Du
Physical Review B—Condensed Matter and Materials Physics 88 (10), 104103, 2013
210 2013 Theoretical study of lithium graphite. I. Band structure, density of states, and Fermi-surface properties NAW Holzwarth, S Rabii, LA Girifalco
Physical Review B 18 (10), 5190, 1978
189 1978 A new crystalline LiPON electrolyte: Synthesis, properties, and electronic structure K Senevirathne, CS Day, MD Gross, A Lachgar, NAW Holzwarth
Solid State Ionics 233, 95-101, 2013
181 2013 Electronic structure of FePO 4, LiFePO 4, and related materials P Tang, NAW Holzwarth
Physical Review B 68 (16), 165107, 2003
181 2003 A Projector Augmented Wave (PAW) code for electronic structure calculations, Part II: pwpaw for periodic solids in a plane wave basis AR Tackett, NAW Holzwarth, GE Matthews
Computer Physics Communications 135 (3), 348-376, 2001
141 2001 Lithium-intercalated graphite: Self-consistent electronic structure for stages one, two, and three NAW Holzwarth, SG Louie, S Rabii
Physical Review B 28 (2), 1013, 1983
139 1983 Mechanisms of YA Du, NAW Holzwarth
Physical Review B—Condensed Matter and Materials Physics 76 (17), 174302, 2007
122 2007 Nonrelativistic phase-shift analysis of impurity scattering in noble-metal hosts PT Coleridge, NAW Holzwarth, MJG Lee
Physical Review B 10 (4), 1213, 1974
105 1974 Fast Lithium Ion Conduction in Li2 SnS3 : Synthesis, Physicochemical Characterization, and Electronic Structure JA Brant, DM Massi, NAW Holzwarth, JH MacNeil, AP Douvalis, T Bakas, ...
Chemistry of Materials 27 (1), 189-196, 2015
100 2015 Local Spin-Density Description of Multiple Metal-Metal Bonding: Mo 2 and Cr 2 J Bernholc, NAW Holzwarth
Physical Review Letters 50 (19), 1451, 1983
92 1983 Electronic structure of vacancy defects in MgO crystals QS Wang, NAW Holzwarth
Physical Review B 41 (5), 3211, 1990
90 1990 Li ion diffusion mechanisms in the crystalline electrolyte γ-Li3PO4 YA Du, NAW Holzwarth
Journal of the Electrochemical Society 154 (11), A999, 2007
86 2007 