Functional designed to include surface effects in self-consistent density functional theory R Armiento, AE Mattsson
Physical Review B—Condensed Matter and Materials Physics 72 (8), 085108, 2005
773 2005 Crystal structure representations for machine learning models of formation energies F Faber, A Lindmaa, OA Von Lilienfeld, R Armiento
International Journal of Quantum Chemistry 115 (16), 1094-1101, 2015
517 2015 Machine Learning Energies of 2 Million Elpasolite FA Faber, A Lindmaa, OA Von Lilienfeld, R Armiento
Physical review letters 117 (13), 135502, 2016
483 2016 Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds VL Chevrier, SP Ong, R Armiento, MKY Chan, G Ceder
Physical Review B—Condensed Matter and Materials Physics 82 (7), 075122, 2010
393 2010 The AM05 density functional applied to solids AE Mattsson, R Armiento, J Paier, G Kresse, JM Wills, TR Mattsson
The Journal of chemical physics 128 (8), 2008
305 2008 Nonequivalence of the generalized gradient approximations PBE and PW91 AE Mattsson, R Armiento, PA Schultz, TR Mattsson
Physical Review B—Condensed Matter and Materials Physics 73 (19), 195123, 2006
190 2006 Screening for high-performance piezoelectrics using high-throughput density functional theory R Armiento, B Kozinsky, M Fornari, G Ceder
Physical Review B—Condensed Matter and Materials Physics 84 (1), 014103, 2011
171 2011 Implementing and testing the AM05 spin density functional AE Mattsson, R Armiento
Physical Review B—Condensed Matter and Materials Physics 79 (15), 155101, 2009
144 2009 OPTIMADE, an API for exchanging materials data CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ...
Scientific data 8 (1), 217, 2021
101 2021 Orbital localization, charge transfer, and band gaps in semilocal density-functional theory R Armiento, S Kümmel
Physical review letters 111 (3), 036402, 2013
100 2013 Band structure engineering through orbital interaction for enhanced thermoelectric power factor H Zhu, W Sun, R Armiento, P Lazic, G Ceder
Applied physics letters 104 (8), 2014
87 2014 Polarizabilities of polyacetylene from a field-counteracting semilocal functional A Karolewski, R Armiento, S Kümmel
Journal of Chemical Theory and Computation 5 (4), 712-718, 2009
78 2009 First principles predictions of magneto-optical data for semiconductor point defect identification: the case of divacancy defects in 4H–SiC J Davidsson, V Ivády, R Armiento, NT Son, A Gali, IA Abrikosov
New Journal of Physics 20 (2), 023035, 2018
77 2018 Subsystem functionals in density-functional theory: Investigating the exchange energy per particle R Armiento, AE Mattsson
Physical Review B 66 (16), 165117, 2002
76 2002 Theoretical unification of hybrid-DFT and V Ivády, R Armiento, K Szász, E Janzén, A Gali, IA Abrikosov
Physical Review B 90 (3), 035146, 2014
71 2014 Low intensity conduction states in FeS2: implications for absorption, open-circuit voltage and surface recombination P Lazić, R Armiento, FW Herbert, R Chakraborty, R Sun, MKY Chan, ...
Journal of Physics: Condensed Matter 25 (46), 465801, 2013
69 2013 Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional R Armiento, S Kümmel, T Körzdörfer
Physical Review B—Condensed Matter and Materials Physics 77 (16), 165106, 2008
69 2008 High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability R Armiento, B Kozinsky, G Hautier, M Fornari, G Ceder
Physical Review B 89 (13), 134103, 2014
68 2014 An ontology for the materials design domain H Li, R Armiento, P Lambrix
International Semantic Web Conference, 212-227, 2020
66 2020 A theoretical investigation of mixing thermodynamics, age-hardening potential and electronic structure of ternary M1 1–x M2 x 2 alloys with AlB2 type structure B Alling, H Högberg, R Armiento, J Rosén, L Hultman
Scientific reports 5 (1), 9888, 2015
60 2015 
Ann E. MattssonLos Alamos National LaboratoryEmail verificata su lanl.gov