Wednesday, February 20, 2013

1302.4617 (Olivier Coulaud et al.)

Extensions of the siesta dft code for simulation of molecules    [PDF]

Olivier Coulaud, Patrice Bordat, Pierre Fayon, Vincent Lebris, Isabelle Baraille, Ross Brown
We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions allow for: - Use of a multi-grid solver for the Poisson equation on a finite dft mesh. Non-periodic, Dirichlet boundary conditions are computed by expansion of the electric multipoles over spherical harmonics. - Truncation of a molecular system by the method of design atom pseudo- potentials of Xiao and Zhang[32]. - Electrostatic potential fitting to determine effective atomic charges. - Derivation of electronic absorption transition energies and oscillator stren- gths from the raw spectra produced by a recently described, order O(N3), time-dependent dft code[21]. The code is furthermore integrated within siesta as a post-processing option.
View original: http://arxiv.org/abs/1302.4617

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