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Solution of Poisson's equation for finite systems using plane wave methods
Alberto Castro, Angel Rubio, M. J. Stott
Reciprocal space methods for solving Poisson's equation for finite charge distributions are investigated. Improvements to previous proposals are presented, and their performance is…
Tight Binding Molecular Dynamics Studies of Boron Assisted Nanotube Growth
E. Hernandez, P. Ordejon, I. Boustani +2
In this paper we report a theoretical study of the effects of the presence of boron in growing carbon nanotubes. We employ a well established Tight Binding model to describe the in…
A real-space, rela-time method for the dielectric function
G. F. Bertsch, J. -I. Iwata, Angel Rubio +1
We present an algorithm to calculate the linear response of periodic systems in the time-dependent density functional thoery, using a real-space representation of the electron wave…
Comparision of direct and Fourier space techniques in time-dependent density functional theory
G. F. Bertsch, Angel Rubio, K. Yabana
Several techniques have appeared in the literatuare to solve the equations of time-dependent density functional theory. We compare the efficiency of different methods based on mesh…
Density Functional Study of adsorption of molecular hydrogen on graphene layers
J. S. Arellano, L. M. Molina, A. Rubio +1
Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexa…