Extensions of the Siesta DFT Code for Simulation of Molecules
type: Dataset
description: 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.
landing page: https://inria.hal.science/hal-00787088
identifier: Report N°: RR-8221
keyword: adaptative-algorithm
keyword: chimtheochemical-sciencestheoretical-andor-physical-chemistry
keyword: dft-tddft-computation
keyword: infoeu-reposemanticsreport
keyword: infoinfo-dccomputer-science-csdistributed-parallel-and-cluster-computing-csdc
keyword: molecular-systems
keyword: physcondcm-msphysics-physicscondensed-matter-cond-matmaterials-science-cond-matmtrl-sci
keyword: reports
keyword: siesta
issued: 2026-05-14T09:45:40.354820
modified: 2026-05-14T09:45:40.354825
language: en
contact point: Organization
  fn: CCSD

test_moissonnage_selune
type: Agent

Extensions of the Siesta DFT Code for Simulation of Molecules
type: Distribution
format: HTML
access URL: https://inria.hal.science/hal-00787088
issued: 2026-05-14T09:45:40.384869
modified: 2026-05-14T09:45:40.332281