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Physical Chemistry Chemical Physics

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Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

Corresponding authors
Lawrence Livermore National Laboratory, Livermore, USA
E-mail: xavier@tddft.org
Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, USA
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, USA
Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Universidad del País Vasco CFM CSIC-UPV/EHU-MPC & DIPC, 20018 Donostia-San Sebastián, Spain
Unité Nanomat, Département de Physique, Université de Liège, Allée du 6 Août 17, B-4000 Liège, Belgium
Dept. of Computer Architecture and Technology, University of the Basque Country UPV/EHU, M. Lardizabal, 1, 20018 Donostia-San Sebastian, Spain
Peter-Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany
Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, University Road, Belfast BT7 1NN, UK
Center for Computational Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal
Institute for Biocomputation and Physics of Complex Systems (BIFI) and Zaragoza Center for Advanced Modeling (ZCAM), University of Zaragoza, E-50009 Zaragoza, Spain
ARAID Foundation, María de Luna 11, Edificio CEEI Aragón, Zaragoza E-50018, Spain
Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, Von-Seckendorff-Platz 1, 06120 Halle (Saale), Germany
Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
Phys. Chem. Chem. Phys., 2015,17, 31371-31396

DOI: 10.1039/C5CP00351B
Received 19 Jan 2015, Accepted 20 Feb 2015
First published online 20 Feb 2015
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

This article is part of themed collection: Real-space numerical grid methods in quantum chemistry
Open Access
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