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Anders M. N. Niklasson
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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
8202020
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
2651996
Time-reversible Born-Oppenheimer molecular dynamics
AMN Niklasson, CJ Tymczak, M Challacombe
Physical review letters 97 (12), 123001, 2006
1862006
Expansion algorithm for the density matrix
AMN Niklasson
Physical Review B 66 (15), 155115, 2002
1762002
Extended born-oppenheimer molecular dynamics
AMN Niklasson
Physical review letters 100 (12), 123004, 2008
1642008
Interface magnetism of 3 d transition metals
AMN Niklasson, B Johansson, HL Skriver
Physical Review B 59 (9), 6373, 1999
1431999
Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation
A Niklasson, P Steneteg, A Odell, N Bock, M Challacombe, CJ Tymczak, ...
The Journal of chemical physics 130 (21), 2009
1352009
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
1332003
Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories
S Tretiak, CM Isborn, A Niklasson, M Challacombe
The Journal of chemical physics 130 (5), 2009
1172009
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
1091999
Density matrix perturbation theory
AMN Niklasson, M Challacombe
Physical review letters 92 (19), 193001, 2004
952004
Modeling the actinides with disordered local moments
AMN Niklasson, JM Wills, MI Katsnelson, IA Abrikosov, O Eriksson, ...
Physical Review B 67 (23), 235105, 2003
922003
Direct energy functional minimization under orthogonality constraints
V Weber, J VandeVondele, J Hutter, A Niklasson
The Journal of chemical physics 128 (8), 2008
812008
Energy conserving, linear scaling Born-Oppenheimer molecular dynamics
MJ Cawkwell, A Niklasson
The Journal of chemical physics 137 (13), 2012
762012
Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method
G Zheng, A Niklasson, M Karplus
The Journal of chemical physics 135 (4), 2011
762011
Ab initio linear scaling response theory: Electric polarizability by perturbed projection
V Weber, AMN Niklasson, M Challacombe
Physical review letters 92 (19), 193002, 2004
732004
Wave function extended Lagrangian Born-Oppenheimer molecular dynamics
P Steneteg, IA Abrikosov, V Weber, AMN Niklasson
Physical Review B—Condensed Matter and Materials Physics 82 (7), 075110, 2010
722010
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
651996
Spin density waves in thin chromium films
AMN Niklasson, B Johansson, L Nordström
Physical review letters 82 (22), 4544, 1999
571999
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
551999
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