Errendimendu handiko konputazioa fotosintesia simulatzeko
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Artikulu honek informatikako doktore-tesi bat laburbiltzen du, zeina informatikarien, fisikarien etakimikarien arteko lankidetzan garatu den.DFT eta TDDFT teoriak gauzatzen dituen Octopussoftware-paketea erabili da landareetan fotosintesia egiten duen molekularen simulazioak egiteko,Europako superkonputagailu bizkorrenetakoak erabiliz.Helburu hori lortzeko, ordea, konputaziokohainbat arazori aurre egin behar izan zaizkio, azelerazio-faktore egokiak eskuratzeko.Arazo horiekgainditzea lortu da, eta, ondorioz, inoizko TDDFT simulaziorik handienak egin ahal izan dira, milakaprozesadore eraginkorki erabiliz.
This paper is a resume of a computer science PhD thesis, which is a collaboration between computerengineers, physicists and chemists. Octopus software package, which implements DFT and TDDFTtheories, is used to simulate photosynthesis or the absorption of the light in plants, using the mostadvanced supercomputers in Europe. However, in order to obtain high speed-ups, we have to previouslysolve performance problems.Once solved, we have done ever biggest TDDFT calculations, usingefficiently thousand of processors.
This paper is a resume of a computer science PhD thesis, which is a collaboration between computerengineers, physicists and chemists. Octopus software package, which implements DFT and TDDFTtheories, is used to simulate photosynthesis or the absorption of the light in plants, using the mostadvanced supercomputers in Europe. However, in order to obtain high speed-ups, we have to previouslysolve performance problems.Once solved, we have done ever biggest TDDFT calculations, usingefficiently thousand of processors.
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konputagailu bidezko simulazioa, errendimendu handiko konputazioa (HPC), mekanikakuantikoa, dentsitatearen funtzionalaren teoria (DFT), denboraren menpeko dentsitatearen funtzionala-ren teoria (TDDFT), Computer simulation, high performance computing (HPC), quantum mechanics, densityfunctional theory (DFT), time-dependent density functional theory (TDDFT)