FMD-PA

From HP-SEE Wiki

Latest revision as of 18:53, 27 April 2012

General Information

• Application's name: Design of fullerene and metal-diothiolene-based materials for photonic applications
• Application's acronym: FMD-PA
• Virtual Research Community: Computational Chemistry
• Scientific contact: Manthos G. Papadopoulos, mpapad@eie.gr
• Technical contact: Heribert Reis, hreis@eie.gr
• Developers: Computational Chemistry Group of NHRF, Greece
• Web site: http://www.eie.gr/nhrf/institutes/iopc/cvs/cv-papadopoulos-gr.html

Short Description

The overall project on which we are working involves the design of fullerene and M- dithiolene-based materials, where M=Ni, Pd etc, for photonic applications. The key parameters for such a design are the nonlinear optical (NLO) properties. The increasing demand for faster data processing, storage and distribution can only be fulfilled by ongoing miniaturisation of the basic electronic devices. The traditional silicon-based technologies used nowadays are approaching intrinsic limits in this respect, and new approaches are needed. Photonic technology, where light is used as information carrier instead of electrons, is considered to offer the answer. An important step towards this goal is the development of new photonic materials with large NLO properties by employing nano-derivatives.

The basic concept on which the project is based involves first, the design of novel dyads employing fullerenes and metal-dithiolenes for photonic applications and second, the solution of several methodological problems, which are of current interest in this area and which are instrumental for the reliable computation of reliable L&NLO properties of the proposed derivatives.

The computations are extremely resource consuming, because one needs highly accurate energy values, since for example, the second hyperpolaizability is a fourth order derivative of the field dependent energy with respect to the field. The reliability of the computed results is directly related with the accuracy of the relevant energy and property derivatives. For this purpose the Romberg fitting procedure is employed, which requires a number of computed energies or property values, evaluated by using a number of steps of magnitude 2kQ, where k=0,1,2,… and Q=0.01 a.u. Usually for the evaluation of the derivatives we use 6-10 points.

Problems Solved

The successful completion of the study related with the L&NLO properties of Ti@C28 and some other nano-systems.

Scientific and Social Impact

There is currently a great interest in the optical properties of nano-structures due to requirements for materials that allow very high bit-rate in long-distance optical communication. Many devices require materials with NLO figures of merit several orders of magnitude higher than those of materials currently in use. Derivatives with large NLO properties and fast response, such as fullerene-based nano-materials are required for a large number of applications (e.g. fiber optic communication, all optical switching, optical storage media etc). Thus our approach, which includes some state-of-the-art theoretical techniques is expected to lead to some novel and useful photonic nano-materials.

Collaborations

• Prof. B. Kirtman, Dept. of Chemistry and Biochemistry, Univ. of California, Santa Barbara, USA
• Dr J.M. Luis, Inst. of Computational Chemistry and Dept. of Chemistry, Univ. of Girona, Campus de Montilivi, Catalonia, Spain.
• Prof. A. Zdetsis, Lab. of Molecular Engineering, Dept. of Physics, Univ. of Patras, Greece.
• Dr P. Karamanis, Groupe de Chimie Théorique et Réactivité, Université de Pau et de Pays de l’Adour, France.
• Prof. W. Bartkowiak, Dr R. Gora, Dr R. Zalesny, Theoretical Chemistry Group, Inst. of Physical and Theoretical Chemistry, Wrocław Univ. of Technology, Poland.
• Prof. S. Couris, Dept. of Physics, Univ. of Patras, Greece.

Beneficiaries

• Dr J.M. Luis, Inst. of Computational Chemistry and Dept. of Chemistry, Univ. of Girona, Campus de Montilivi, Catalonia, Spain.
• Dr P. Karamanis, Groupe de Chimie Théorique et Réactivité, Université de Pau et de Pays de l’Adour, France.

Number of Users

• 6

Development Plan

• Concept: Done before the project started.
• Start of alpha stage: Done before the project started.
• Start of beta stage: Done before the project started.
• Start of testing stage: M1
• Start of deployment stage: M3
• Start of production stage: M10

Resource Requirements

• Number of cores required for a single run: 64
• Minimum RAM/core required: 1GB/core
• Storage space during a single run: 40 GB
• Long term data storage: 161 GB.
• Total core hours required: 1.000.000

Technical Features and HP-SEE Implementation

• Primary programming language: Fortran
• Parallel programming paradigm: MPI, OpenMP
• Main parallel code: GROMACS, AMBER
• Pre/post processing code: Self-written codes and scripts
• Application tools and libraries: FFT

Usage Example

• http://www.gromacs.org/

Infrastructure Usage

• Home system: HPCG/BG
  • Applied for access on: 2011
  • Access granted on: 2011
  • Achieved scalability: 64 cores

1. Accessed production systems:
2. BG/BG
   • Applied for access on: .
   • Access granted on: .
   • Achieved scalability: 512

• Scalability study:

The above diagrams depict the efficiency of the two clusters as the number of processors increases. The efficiency is measured in nanosesonds of a Molecular Dynamics (MD) simulation per day using GROMACS package in double precision. The system under study composes of water molecules described by the Simple Point Charge (SPC) model. As far as Blue Gene cluster, it is recommended to run with many processors (>128).

Running on several HPC centres

• We also have a PRACE grant (PSNCs SGI;JADE-1).

Achieved Results

These have been reported in the published work.

Publications and Presentations

• B. Skwara, R. G. Gora, R. Zalesny, P. Lipkowski, W. Bartkowiak, H. Reis, M. G. Papadopoulos, J. Phys. Chem. A, 115, 10370 (2011).
• A. Avramopoulos, J. Li, N. Holzmann, G. Frenking, M. G. Papadopoulos, J Phys. Chem A, 115,10226 (2011).

Foreseen Activities

• Completion of the work which is currently in progress
• Study of mechanisms which lead to large linear and non-linear optical properties.
• Design of novel photonic materials.