| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ... The Journal of Chemical Physics 152 (12), 124101, 2020 | 427 | 2020 |
| Order-N Green's function technique for local environment effects in alloys IA Abrikosov, AMN Niklasson, SI Simak, B Johansson, AV Ruban, ... Physical review letters 76 (22), 4203, 1996 | 261 | 1996 |
| Time-reversible Born-Oppenheimer molecular dynamics AMN Niklasson, CJ Tymczak, M Challacombe Physical review letters 97 (12), 123001, 2006 | 173 | 2006 |
| Expansion algorithm for the density matrix AMN Niklasson Physical Review B 66 (15), 155115, 2002 | 169 | 2002 |
| Extended born-oppenheimer molecular dynamics AMN Niklasson Physical review letters 100 (12), 123004, 2008 | 147 | 2008 |
| Interface magnetism of 3 d transition metals AMN Niklasson, B Johansson, HL Skriver Physical Review B 59 (9), 6373, 1999 | 134 | 1999 |
| Trace resetting density matrix purification in self-consistent-field theory AMN Niklasson, CJ Tymczak, M Challacombe The Journal of chemical physics 118 (19), 8611-8620, 2003 | 129 | 2003 |
| Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation AMN Niklasson, P Steneteg, A Odell, N Bock, M Challacombe, ... The Journal of chemical physics 130 (21), 214109, 2009 | 119 | 2009 |
| Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories S Tretiak, CM Isborn, AMN Niklasson, M Challacombe The Journal of chemical physics 130 (5), 054111, 2009 | 110 | 2009 |
| Orbital magnetism and magnetic anisotropy probed with ferromagnetic resonance AN Anisimov, M Farle, P Poulopoulos, W Platow, K Baberschke, P Isberg, ... Physical review letters 82 (11), 2390, 1999 | 105 | 1999 |
| Density matrix perturbation theory AMN Niklasson, M Challacombe Physical review letters 92 (19), 193001, 2004 | 90 | 2004 |
| Modeling the actinides with disordered local moments AMN Niklasson, JM Wills, MI Katsnelson, IA Abrikosov, O Eriksson, ... Physical Review B 67 (23), 235105, 2003 | 89 | 2003 |
| Direct energy functional minimization under orthogonality constraints V Weber, J VandeVondele, J Hutter, AMN Niklasson The Journal of chemical physics 128 (8), 084113, 2008 | 71 | 2008 |
| Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method G Zheng, AMN Niklasson, M Karplus The Journal of chemical physics 135 (4), 044122, 2011 | 70 | 2011 |
| Energy conserving, linear scaling Born-Oppenheimer molecular dynamics MJ Cawkwell, AMN Niklasson The Journal of chemical physics 137 (13), 134105, 2012 | 68 | 2012 |
| Ab initio linear scaling response theory: Electric polarizability by perturbed projection V Weber, AMN Niklasson, M Challacombe Physical review letters 92 (19), 193002, 2004 | 67 | 2004 |
| Calculated oscillation periods of the interlayer coupling in Fe/Cr/Fe and Fe/Mo/Fe sandwiches S Mirbt, AMN Niklasson, B Johansson, HL Skriver Physical Review B 54 (9), 6382, 1996 | 66 | 1996 |
| Wave function extended Lagrangian Born-Oppenheimer molecular dynamics P Steneteg, IA Abrikosov, V Weber, AMN Niklasson Physical Review B 82 (7), 075110, 2010 | 62 | 2010 |
| Spin density waves in thin chromium films AMN Niklasson, B Johansson, L Nordström Physical review letters 82 (22), 4544, 1999 | 60 | 1999 |
| Multiple-scattering theoretical approach to magnetic dichroism and spin polarization in angle-resolved core-level photoemission J Henk, AMN Niklasson, B Johansson Physical Review B 59 (21), 13986, 1999 | 51 | 1999 |
Matt Challacombeon-ness incVerified email at freeon.org
