Extensions of the Siesta DFT Code for Simulation of Molecules

Abstract : 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.
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https://hal.inria.fr/hal-00787088
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Submitted on : Tuesday, February 19, 2013 - 10:38:32 AM
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  • HAL Id : hal-00787088, version 1
  • ARXIV : 1302.4617

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Olivier Coulaud, Patrice Bordat, Pierre Fayon, Vincent Le Bris, Isabelle Baraille, et al.. Extensions of the Siesta DFT Code for Simulation of Molecules. [Research Report] RR-8221, INRIA. 2013, pp.25. ⟨hal-00787088⟩

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