Designing meaningful density functional theory calculations in materials science—a primer AE Mattsson, PA Schultz, MP Desjarlais, TR Mattsson, K Leung
Modelling and Simulation in Materials Science and Engineering 13 (1), R1, 2004
483 2004 Sapphire (0001) Surface, Clean and with -Metal Overlayers C Verdozzi, DR Jennison, PA Schultz, MP Sears
Physical review letters 82 (4), 799, 1999
300 1999 Electronic structure of intrinsic defects in crystalline germanium telluride AH Edwards, AC Pineda, PA Schultz, MG Martin, AP Thompson, ...
Physical Review B 73 (4), 045210, 2006
267 2006 Oxygen-induced restructuring of the TiO2 (110) surface: a comprehensive study M Li, W Hebenstreit, L Gross, U Diebold, MA Henderson, DR Jennison, ...
Surface Science 437 (1-2), 173-190, 1999
235 1999 Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space JE Moussa, PA Schultz, JR Chelikowsky
The Journal of chemical physics 136 (20), 2012
179 2012 Nonequivalence of the generalized gradient approximations PBE and PW91 AE Mattsson, R Armiento, PA Schultz, TR Mattsson
Physical Review B 73 (19), 195123, 2006
169 2006 Charged local defects in extended systems PA Schultz
Physical review letters 84 (9), 1942, 2000
164 2000 Theory of defect levels and the “band gap problem” in silicon PA Schultz
Physical review letters 96 (24), 246401, 2006
161 2006 Roadmap on multiscale materials modeling E Van Der Giessen, PA Schultz, N Bertin, VV Bulatov, W Cai, G Csányi, ...
Modelling and Simulation in Materials Science and Engineering 28 (4), 043001, 2020
145 2020 Local electrostatic moments and periodic boundary conditions PA Schultz
Physical Review B 60 (3), 1551, 1999
132 1999 Density functional theory and DFT+ U study of transition metal porphines adsorbed on Au (111) surfaces and effects of applied electric fields K Leung, SB Rempe, PA Schultz, EM Sproviero, VS Batista, ...
Journal of the American Chemical Society 128 (11), 3659-3668, 2006
119 2006 Ab initio structural predictions for ultrathin aluminum oxide films on metallic substratesDR Jennison, C Verdozzi, PA Schultz, MP Sears
Physical Review B 59 (24), R15605, 1999
115 1999 All-atom ab initio energy minimization of the kaolinite crystal structure JD Hobbs, RT Cygan, KL Nagy, PA Schultz, MP Sears
American Mineralogist 82 (7-8), 657-662, 1997
96 1997 Ab initio calculations of Ru, Pd, and Ag cluster structure with 55, 135, and 140 atoms DR Jennison, PA Schultz, MP Sears
The Journal of chemical physics 106 (5), 1856-1862, 1997
90 1997 Simple intrinsic defects in gallium arsenide PA Schultz, OA Von Lilienfeld
Modelling and Simulation in Materials Science and Engineering 17 (8), 084007, 2009
81 2009 Theory of persistent, p-type, metallic conduction in c-GeTe AH Edwards, AC Pineda, PA Schultz, MG Martin, AP Thompson, ...
Journal of Physics: Condensed Matter 17 (32), L329, 2005
78 2005 Valence and atomic size dependent exchange barriers in vacancy-mediated dopant diffusion JS Nelson, PA Schultz, AF Wright
Applied physics letters 73 (2), 247-249, 1998
77 1998 Long‐range poisoning of D2 dissociative chemisorption on Pt (111) by coadsorbed K JK Brown, AC Luntz, PA Schultz
The Journal of chemical physics 95 (5), 3767-3774, 1991
74 1991 Evidence for interstitial hydrogen as the dominant electronic defect in nanometer alumina films DR Jennison, PA Schultz, JP Sullivan
Physical Review B 69 (4), 041405, 2004
73 2004 Layer intermixing during metal/metal oxide adsorption: Ti/sapphire (0001) C Verdozzi, PA Schultz, R Wu, AH Edwards, N Kioussis
Physical Review B 66 (12), 125408, 2002
71 2002