@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix vcard: <http://www.w3.org/2006/vcard/ns#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://rec.harvest-normandie.data4citizen.com/dataset/oai-hal-hal-00787088v1> a dcat:Dataset ;
    dct: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.
            """ ;
    dct:identifier "Report N°: RR-8221" ;
    dct:issued "2026-05-14T09:45:40.354820"^^xsd:dateTime ;
    dct:language "en" ;
    dct:modified "2026-05-14T09:45:40.354825"^^xsd:dateTime ;
    dct:publisher <https://rec.harvest-normandie.data4citizen.com/organization/cce9db95-46d9-4dc2-84b6-764215d0a002> ;
    dct:title "Extensions of the Siesta DFT Code for Simulation of Molecules" ;
    dcat:contactPoint [ a vcard:Organization ;
            vcard:fn "CCSD" ] ;
    dcat:distribution <https://rec.harvest-normandie.data4citizen.com/dataset/oai-hal-hal-00787088v1/resource/713631cb-7768-4478-ab9c-8b42a048f910> ;
    dcat:keyword "adaptative-algorithm",
        "chimtheochemical-sciencestheoretical-andor-physical-chemistry",
        "dft-tddft-computation",
        "infoeu-reposemanticsreport",
        "infoinfo-dccomputer-science-csdistributed-parallel-and-cluster-computing-csdc",
        "molecular-systems",
        "physcondcm-msphysics-physicscondensed-matter-cond-matmaterials-science-cond-matmtrl-sci",
        "reports",
        "siesta" ;
    dcat:landingPage <https://inria.hal.science/hal-00787088> .

<https://rec.harvest-normandie.data4citizen.com/dataset/oai-hal-hal-00787088v1/resource/713631cb-7768-4478-ab9c-8b42a048f910> a dcat:Distribution ;
    dct:format "HTML" ;
    dct:issued "2026-05-14T09:45:40.384869"^^xsd:dateTime ;
    dct:modified "2026-05-14T09:45:40.332281"^^xsd:dateTime ;
    dct:title "Extensions of the Siesta DFT Code for Simulation of Molecules" ;
    dcat:accessURL <https://inria.hal.science/hal-00787088> .

<https://rec.harvest-normandie.data4citizen.com/organization/cce9db95-46d9-4dc2-84b6-764215d0a002> a foaf:Agent ;
    foaf:name "test_moissonnage_selune" .

<https://inria.hal.science/hal-00787088> a foaf:Document .