FMD-PA
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Contents |
General Information
- Virtual Research Communities : Computational Chemistry Applications
- 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
Application and 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
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Collaborations and Beneficiaries
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Technical features and HP-SEE implementation
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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
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