| Functional designed to include surface effects in self-consistent density functional theory R Armiento, AE Mattsson Physical Review B 72 (8), 085108, 2005 | 720 | 2005 |
| Machine Learning Energies of 2 Million Elpasolite Crystals FA Faber, A Lindmaa, OA Von Lilienfeld, R Armiento Physical review letters 117 (13), 135502, 2016 | 426 | 2016 |
| 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 | 425 | 2015 |
| 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 82 (7), 075122, 2010 | 365 | 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 | 289 | 2008 |
| Screening for high-performance piezoelectrics using high-throughput density functional theory R Armiento, B Kozinsky, M Fornari, G Ceder Physical Review B 84 (1), 014103, 2011 | 156 | 2011 |
| Nonequivalence of the generalized gradient approximations PBE and PW91 AE Mattsson, R Armiento, PA Schultz, TR Mattsson Physical Review B 73 (19), 195123, 2006 | 153 | 2006 |
| Implementing and testing the AM05 spin density functional AE Mattsson, R Armiento Physical Review B 79 (15), 155101, 2009 | 134 | 2009 |
| Orbital localization, charge transfer, and band gaps in semilocal density-functional theory R Armiento, S Kümmel Physical review letters 111 (3), 036402, 2013 | 96 | 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 | 81 | 2014 |
| Polarizabilities of polyacetylene from a field-counteracting semilocal functional A Karolewski, R Armiento, S Kummel Journal of Chemical Theory and Computation 5 (4), 712-718, 2009 | 77 | 2009 |
| Subsystem functionals in density-functional theory: Investigating the exchange energy per particle R Armiento, AE Mattsson Physical Review B 66 (16), 165117, 2002 | 75 | 2002 |
| 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 | 70 | 2013 |
| OPTIMADE, an API for exchanging materials data CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ... Scientific data 8 (1), 217, 2021 | 68 | 2021 |
| Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional R Armiento, S Kümmel, T Körzdörfer Physical Review B 77 (16), 165106, 2008 | 65 | 2008 |
| Theoretical unification of hybrid-DFT and DFT+ U methods for the treatment of localized orbitals V Ivády, R Armiento, K Szász, E Janzén, A Gali, IA Abrikosov Physical Review B 90 (3), 035146, 2014 | 61 | 2014 |
| 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 | 61 | 2014 |
| 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 | 59 | 2018 |
| Comment on “Restoring the density-gradient expansion for exchange in solids and surfaces” AE Mattsson, R Armiento, TR Mattsson Physical review letters 101 (23), 239701, 2008 | 56 | 2008 |
| A theoretical investigation of mixing thermodynamics, age-hardening potential and electronic structure of ternary M11–xM2xB2 alloys with AlB2 type structure B Alling, H Högberg, R Armiento, J Rosén, L Hultman Scientific reports 5 (1), 9888, 2015 | 49 | 2015 |
Ann E. MattssonLos Alamos National LaboratoryVerified email at lanl.gov
