1. Co-ordination & Harmonisation of Advanced e-Infrastructures for Research and Education Data Sharing Research Infrastructures – Proposal n. 306819 ABINIT, a First Step on GRID Infrastructures under CHAIN-REDS Project Ouafa Bentaleb – ARN-Algeria (o.bentaleb@grid.arn.dz) Brahim Lagoun – Laghouat University – Algeria (lag17_brahim@yahoo.fr)

2. DZ e-Science Science Gateway Material Science at the atomic scale DFT (Density Functional Theory) What we can calculate with DFT? Why abinit ? Abinit via the DZ e-Science SGW Abinit Use Case

3. Gives another way to use applications to large communities of scientific researchers in some science domains (Materials Science) Offers an interface that provides tools to use applications easily in GRID infrastructure Exploits the Science Gateway environment Changes the way e-Infrastructures are used, hugely widening their potential user base across continents and organisations, especially non-IT experts. Algerian Science Gateway sgw.grid.arn.dz

4. Users have to cope with complex security procedures, execution scripts, job description languages, command line based interfaces and the lack of standards makes the learning curve very steep and keeps non IT-experts away Why using Science Gateway?

5. Based on Liferay technologies Catania Science Gateway Framework using Grid Engine Authorization / Autentification Science Gateway Components

6. Abinit Portlet Customization of the portlet template with Sequential & Parallel modes Execution demo and real analysis with Sequential & Parallel modes 1. Select sequential or parallel 2. Specify the number of cores 3. Upload input parameters file.(in) 5. Upload files.files 4. Upload pseudopotential file

7. Monitoring Jobs 9/16/14 Active Jobs Job Status and Output Search on job description Job description

8. Material Science at the Atomic Scale Experimental Theory Simulation Research Domains

9. Density Functional Theory 1920s: Introduction of the Thomas-Fermi model. 1964: Hohenberg-Kohn paper proving existence of exact DF. 1965: Kohn-Sham scheme introduced. 1970s and early 80s: LDA. DFT becomes useful. 1985: Incorporation of DFT into molecular dynamics (Car-Parrinello) 1988: Becke and LYP functionals. DFT useful for some chemistry. 1994: Modern theory of polarization. 1980s and 90s: the density functional perturbation theory. 1998: Nobel prize awarded to Walter Kohn in chemistry for development of DFT.

10. Density Functional Theory

11. Number of publications per year on topic DFT Density Functional Theory

12. 1. The structural properties 2.The electronic structure 3.The optical properties 4.The physical properties: elastic, piezoelectric, thermodynamics,………. What we can calculate with DFT?

14. 1. The structural properties 2.The electronic structure 3.The optical properties 4.The physical properties: elastic, piezoelectric, thermodynamics,………. What we can calculate with DFT?

17. 1. The structural properties 2.The electronic structure 3.The optical properties 4.The physical properties: elastic, piezoelectric, thermodynamics,………. What we can calculate with DFT?

20. 1. The structural properties 2.The electronic structure 3.The optical properties 4.The physical properties: elastic, piezoelectric, thermodynamics,………. What we can calculate with DFT?

21. Why Abinit ? 1- Open source code 2- Easy to instal 3- Easy to learn 4- DFT+DM 5- Implementation of: TDDFT, GW, DFPT,… 6- MPI parallelisation over: bands, k-points, spins.

22. Abinit via DZ e-Science SGW Our case study

23. Convergence study E vs nkpt and E vs Ecut optimization and relaxation of the structure apply perturbations to calculate the properties Why we need the GRID? Abinit via DZ e-Science SGW

24. - 9 independent elastic constants - 5 nonzero piezoelectric coefficients - 3 directions with three value of the dielectric function Results after using the DZ e-Science GRID

25. Abinit via DZ e-Science SGW

26. Abinit via the DZ e-Science SGW

27. Co-ordination & Harmonisation of Advanced e-Infrastructures for Research and Education Data Sharing Research Infrastructures – Proposal n. 306819 Questions ? Ouafa Bentaleb – ARN-Algeria (o.bentaleb@grid.arn.dz) Brahim Lagoun – Laghouat University – Algeria (lag17_brahim@yahoo.fr) DZ e-Science GRID: http://www.grid.arn.dz