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Showing results 1 to 16 of 16
RightsPreviewIssue DateTitleAuthor(s)Type
openAccesssurvey of the parallel.pdf.jpg2014A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculationsGarcía-Risueño, Pablo; Alberdi, Juan M. CSIC; Oliveira, Micael J. T.; Andrade, Xavier; Pippig, Michael; Muguerza, Javier; Arruabarrena, Agustín; Rubio, Angelartículo
closedAccessaccesoRestringido.pdf.jpg2011Anion stabilization in electrostatic environmentsOlivares-Amaya, Roberto; Stopa, Michael; Andrade, Xavier; Aspuru-Guzik, Alánartículo
openAccessVila_JCP_2010_610.pdf.jpg2010Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space gridsVila, Fernando D.; Andrade, Xavier; Rubio, Angelartículo
openAccessCluster_Surface.pdf.jpg29-Jul-2008Cluster-surface and cluster-cluster interactions: ab initio calculations and modelling of Van der Waals forcesBotti, Silvana; Castro, Alberto; Andrade, Xavier; Rubio, Angel; Marques, Miguel A. L.artículo
openAccessEfficient Formalism for.pdf.jpg2008Efficient formalism for large-scale Ab initio molecular dynamics based on time-dependent density functional theoryAlonso, José Luis; Andrade, Xavier; Echenique, Pablo CSIC ORCID; Falceto, Fernando; Prada-Gracia, D.; Rubio, Angelartículo
openAccesschlorophyll optical.pdf.jpg2015Insights into colour-tuning of chlorophyll optical response in green plantsJornet-Somoza, Joaquim; Alberdi-Rodríguez, Joseba; Milne, Bruce F.; Andrade, Xavier; Marques, Miguel A. L.; Nogueira, Fernando; Oliveira, Micael J. T.; Stewart, James J. P.; Rubio, Angelartículo
openAccessxandrade_phd.pdf.jpgJun-2010Linear and non-linear response phenomena of molecular systems within time-dependent density functional theoryAndrade, Xaviertesis doctoral
openAccessModified Ehrenfest.pdf.jpg2009Modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamicsAndrade, Xavier; Castro, Alberto; Zueco, David CSIC ORCID; Alonso, J. A. CSIC ORCID; Echenique, Pablo CSIC ORCID; Falceto, Fernando; Rubio, Angelartículo
openAccessoctopusystem.pdf.jpg2020Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systemsTancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Andrade, Xavier; Appel, H.; Borca, Carlos H.; Le Breton, Guillaume; Buchholz, Florian; Castro, Alberto; Corni, Stefano; Correa, Alfredo A.; Giovannini, Umberto de; Delgado, Alain; Eich, F. G.; Flick, Johannes; Gil, Gabriel; Gomez, Adrián; Helbig, N. CSIC ORCID; Hübener, Hannes; Jestädt, René; Jornet-Somoza, Joaquim; Larsen, Ask Hjorth; Lebedeva, Irina CSIC ORCID; Lüders, Martin; Marques, Miguel A. L.; Ohlmann, Sebastian T.; Pipolo, Silvio; Rampp, Markus; Rozzi, Carlo Andrea; Strubbe, David A.; Sato, Shunsuke A.; Schäfer, Christian; Theophilou, Iris; Welden, Alicia; Rubio, Angelartículo
openAccessoctopus a tool for.pdf.jpgSep-2006octopus: a tool for the application of time-dependent density functional theoryCastro, Alberto; Appel, H.; Oliveira, Micael J. T.; Rozzi, Carlo Andrea; Andrade, Xavier; Lorenzen, Florian; Marques, Miguel A. L.; Gross, E. K. U.; Rubio, Angelartículo
closedAccessaccesoRestringido.pdf.jpg2009Optical and magnetic properties of boron fullerenesBotti, Silvana; Castro, Alberto; Lathiotakis, N. N.; Andrade, Xavier; Marques, Miguel A. L.artículo
openAccessArtificial photosynthesis.pdf.jpg2013Presentación de proyecto con acceso a PRACE: Artificial photosynthesisAlberdi, Juan M. CSIC; Andrade, Xavier; Marques, Miguel A. L.; Nogueira, Fernando; Castro, Alberto; Rubio, Angelpresentación
openAccessgrids and Octopus.pdf.jpg2015Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systemsAndrade, Xavier; Strubbe, David A.; Giovannini, Umberto de; Larsen, Ask Hjorth; Oliveira, Micael J. T.; Alberdi-Rodríguez, Joseba; Varas, Alejandro; Theophilou, Iris; Helbig, N. CSIC ORCID; Verstraete, Matthieu J. CSIC ORCID; Stella, Lorenzo; Nogueira, Fernando; Aspuru-Guzik, Alán; Castro, Alberto; Marques, Miguel A. L.; Rubio, Angelartículo
openAccess(hyper)polarizabilities.pdf.jpg2007Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilitiesAndrade, Xavier; Botti, Silvana; Marques, Miguel A. L.; Rubio, Angelartículo
openAccessthe octopus project.pdf.jpg2012Time-dependent density-functional theory in massively parallel computer architectures: the octopus projectAndrade, Xavier; Alberdi, Juan M. CSIC; Strubbe, David A.; Oliveira, Micael J. T.; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustín; Louie, Steven G.; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A. L.artículo
closedAccessaccesoRestringido.pdf.jpg2009Towards a gauge invariant method for molecular chiroptical properties in TDDFTVarsano, Daniele; Espinosa Leal, Leonardo Ándres; Andrade, Xavier; Marques, Miguel A. L.; Felice, Rosa di; Rubio, Angelartículo