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

Physical Chemistry Chemical Physics 17, 31371-31396 - 31396 (2015)

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

Xavier Andrade, David A. Strubbe, Umberto De Giovannini, Ask Hjorth Larsen, Micael J. T. Oliveira, Joseba Alberdi-Rodriguez, Alejandro Varas, Iris Theophilou, Nicole Helbig, Matthieu Verstraete, Lorenzo Stella, Fernando Nogueira, Alán Aspuru-Guzik, Alberto Castro, Miguel A. L. Marques, Ángel Rubio

Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized on a grid, combined with competitive numerical performance and great potential for parallelization. These properties constitute a great advantage at the time of implementing and testing new physical models. Based on our experience with the Octopus code, in this article we discuss how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems. Among these applications are approaches to calculate response properties, modeling of photoemission, optimal control of quantum systems, simulation of plasmonic systems, and the exact solution of the Schr¨odinger equation for low-dimensionality systems.

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We would like to thank all the people that have contributed to Octopus and to the development and implementation of the applications presented in this article. In particular we would like to acknowledge Silvana Botti, Jacob Sanders, Johanna Fuks, Heiko Appel, Danilo Nitsche, and Daniele Varsano.XA acknowledges that part of this work was performed under the auspices of the U.S. Department of Energy at Lawrence Livermore National Laboratory under Contract DE-AC52-07A27344. XA and AA-G would like to thank the support received from Nvidia Corporation through the CUDA Center of Excellence pro-25 gram and the US Defense Threat Reduction Agency under contract no. HDTRA1-10-1-0046. DAS acknowledges support from the U.S. National Science Foundation graduate research program and IGERT fellowships, and from ARPA-E under grant DE-AR0000180. MJTO acknowledges financial support from the Belgian FNRS through FRFC project number 2.4545.12 “Control of attosecond dynamics: applications to molecular reactivity”. NH and IT received support from a Emmy-Noether grant from Deutsche Forschungsgemeinschaft. JAR, AV, UDG, AHL and AR ackowledge financial support by the European Research Council Advanced Grant DYNamo (ERC-2010- AdG-267374), European Commission project CRONOS (Grant number 280879- 2 CRONOS CP-FP7), Marie Curie ITN POCAONTAS (FP7-PEOPLE-2012-ITN, project number 316633), COST Actions CM1204 (XLIC), and MP1306 (EUSpec), Spanish Grant (FIS2013-46159-C3-1-P) and Grupo Consolidado UPV/EHU del Gobierno Vasco (IT578-13). JAR acknowledges the Department of Education, Universities and Research of the Basque Government (grant IT395-10).

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