292 citations · 400 across the 5 of their papers we have counts for
5 papers
Optimal Fourier filtering of a function that is strictly confined within a sphere
Jose M. Soler, Eduardo Anglada
We present an alternative method to filter a distribution, that is strictly confined within a sphere of given radius , so that its Fourier transform is optimally confined with…
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…
Filtering a distribution simultaneously in real and Fourier space
Eduardo Anglada, Jose M. Soler
We present a method to filter a distribution so that it is confined within a sphere of given radius r_c and, simultaneously, whose Fourier transform is optimally confined within a…
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…
Systematic generation of finite-range atomic basis sets for linear-scaling calculations
E. Anglada, J. Soler, J. Junquera +1
Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a variational method to optimize nume…