Co-ordination & Harmonisation of Advanced e-Infrastructures for Research and Education Data Sharing

ABINIT, a First Step on GRID Infrastructures under CHAIN-REDS Project

Ouafa Bentaleb – ARN-Algeria ([email protected]) Brahim Lagoun – Laghouat University – Algeria ([email protected])

Research Infrastructures – Proposal n. 306819

Abinit Use Case

 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

   

Algerian Science Gateway

sgw.grid.arn.dz

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.

Why using Science Gateway?

 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



Science Gateway Components

Based on Liferay technologies  Catania Science Gateway Framework using Grid Engine  Authorization / Autentification

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 3. Upload input parameters file .(in) 4. Upload pseudopotential file 2. Specify the number of cores 5. Upload files .files

Monitoring Jobs

Active Jobs Job description Search on job description 9/16/14 and Output

Research Domains Material Science at the Atomic Scale

Experimental Theory Simulation

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.

Density Functional Theory

Density Functional Theory

Number of publications per year on topic DFT

What we can calculate with DFT?

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?

What we can calculate with DFT?

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?

What we can calculate with DFT?

What we can calculate with DFT?

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?

What we can calculate with DFT?

What we can calculate with DFT?

1.

The structural properties 2.

The electronic structure 3.

The optical properties

4.

The physical properties: elastic, piezoelectric, thermodynamics,……….

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.

Abinit via DZ e-Science SGW

Our case study

Abinit via DZ e-Science SGW

Why we need the GRID?

Convergence study E vs nkpt and E vs Ecut optimization and relaxation of the structure apply perturbations to calculate the properties

Abinit via DZ e-Science SGW

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

Abinit via DZ e-Science SGW

Abinit via the DZ e-Science SGW

Co-ordination & Harmonisation of Advanced e-Infrastructures for Research and Education Data Sharing

Questions ?

Ouafa Bentaleb – ARN-Algeria ([email protected]) Brahim Lagoun – Laghouat University – Algeria ([email protected])

http://www.grid.arn.dz