Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems-Reference-Cited by-同舟云学术

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

Published:2015 Issue:47 Volume:17 Page:31371-31396
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Andrade Xavier¹²³⁴⁵,Strubbe David⁶⁷⁸³,De Giovannini Umberto⁹¹⁰¹¹¹²,Larsen Ask Hjorth⁹¹⁰¹¹¹²,Oliveira Micael J. T.¹³¹⁴¹⁵¹⁶¹⁷,Alberdi-Rodriguez Joseba⁹¹⁰¹¹¹²¹⁸,Varas Alejandro⁹¹⁰¹¹¹²,Theophilou Iris¹⁹²⁰²¹²²,Helbig Nicole¹⁹²⁰²¹²²,Verstraete Matthieu J.¹³¹⁴¹⁵¹⁶¹⁷^ORCID,Stella Lorenzo²³²⁴²⁵²⁶²⁷,Nogueira Fernando²⁸²⁹³⁰³¹,Aspuru-Guzik Alán⁴⁵⁸³,Castro Alberto³²³³³⁴¹²³⁵^ORCID,Marques Miguel A. L.³⁶³⁷³⁸²²^ORCID,Rubio Angel⁹¹⁰¹¹¹²³⁹

Affiliation:

1. Lawrence Livermore National Laboratory

2. Livermore

3. USA

4. Department of Chemistry and Chemical Biology

5. Harvard University

6. Department of Materials Science and Engineering

7. Massachusetts Institute of Technology

8. Cambridge

9. Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF)

10. Universidad del País Vasco CFM CSIC-UPV/EHU-MPC & DIPC

11. 20018 Donostia-San Sebastián

12. Spain

13. Unité Nanomat

14. Département de Physique

15. Université de Liège

16. B-4000 Liège

17. Belgium

18. Dept. of Computer Architecture and Technology

19. Peter-Grünberg Institut and Institute for Advanced Simulation

20. Forschungszentrum Jülich

21. D-52425 Jülich

22. Germany

23. Atomistic Simulation Centre

24. School of Mathematics and Physics

25. Queen's University Belfast

26. Belfast BT7 1NN

27. UK

28. Center for Computational Physics

29. University of Coimbra

30. 3004-516 Coimbra

31. Portugal

32. Institute for Biocomputation and Physics of Complex Systems (BIFI) and Zaragoza Center for Advanced Modeling (ZCAM)

33. University of Zaragoza

34. E-50009 Zaragoza

35. ARAID Foundation

36. Institut für Physik

37. Martin-Luther-Universität Halle-Wittenberg

38. 06120 Halle (Saale)

39. Max Planck Institute for the Structure and Dynamics of Matter

Abstract

We explore how strategies to simulate various phenomena of electronic systems have been implemented in the Octopus code, using the versatility and performance of real-space grids.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP00351B

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