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cond-mat.mtrl-sci2006★ 48 cited
Magnetism of two-dimensional defects in Pd: stacking faults, twin boundaries and surfaces
Simone S. Alexandre, Eduardo Anglada, Jose M. Soler +1
Careful first-principles density functional calculations reveal the importance of hexagonal versus cubic stacking of closed packed planes of Pd as far as local magnetic properties…
cond-mat.mtrl-sci2003
Efficient mixed-force first-principles molecular dynamics
E. Anglada, J. Junquera, J. M. Soler
We present an efficient method to mix well converged ab initio forces with simpler and faster ones in molecular dynamics. While the cheap forces are evaluated every time step, the…