FMD-PA
From HP-SEE Wiki
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 proposed 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 .
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
Professor 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.
Professor A. Zdetsis Laboratory of Molecular Engineering, Department of Physics, University of Patras, Patras GR-26500, Greece.
Dr P. Karamanis Groupe de Chimie Théorique et Réactivité, ECP, IPREM UMR 5254, Université de Pau et de Pays de l’Adour, Hélioparc Pau Pyrénées 2 avenue du Président Angot, 64053 PAU Cedex 09 – France.
Professor W. Bartkowiak, Dr R. Gora, Dr R. Zalesny Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wybrzeze Wyspianskiego 27, 50-370 Wrocław, Poland.
Professor S. Couris Department of Physics, University of Patras, 25604 Patras, Greece.
Beneficiaries
Number of Users
- 6
Development Plan
- Concept: Done before the project started.
- Currently we are at the production stage.
Resource Requirements
- Number of cores required for a single run:64
- Minimum RAM/core required: 1GB/core
- Storage space during a single run: 40GB
- Long term data storage: 161 GB.
- Total core hours required: .
Technical features and HP-SEE implementation
The proposed computations are extremely expensive, 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 will be 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.
Usage Example
- Primary programming language : Fortran
- Parallel programming paradigm : OpenMP, MPI
- Main parallel code : Gaussian09, NWChem
- Pre/post processing code : Self-written codes and scripts
- Application tools and libraries : -
- Number of cores required : 16 - 128
- Minimum RAM/core required : 0.5 GB
- Storage space during a single run : 20 - 50 GB
- Long-term data storage : 2 - 5 GB
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).
Technical Features and HP-SEE Implementation
- Primary programming language:Fortran
- Parallel programming paradigm: MPI/Open MP.
- Code: GROMACS, AMBER
- Application tools and libraries:fft
Infrastructure Usage
System: HPCG/BG
Achieved scalability: 64 cores.
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.
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.
