Project overview
The expertise at IBM Research - Zurich in computational physics and chemistry with applications in materials science and biochemistry is recognized throughout the world. This activity involves diverse technical steps:
- development of new algorithms,
- code optimization, particularly for massive parallel computing,
- data analysis,
- selected applications aimed at unraveling the physics and chemistry of the systems under investigation,
- virtual design of novel materials for advanced technologies,
- development of interfaces for Grid computing.
The basic computer code used for our calculations are CPMD* and TERSMD**. The code has been optimized for all IBM platforms, particularly Power AIX, power Linux and Blue Gene (L and P) (see parallel computing).
*Car-Parrinello molecular dynamics, © IBM Corp. 1990-2004 and MPI für Festkörperforschung, Stuttgart, Germany, 1997-2001.
**Tersoff based molecular dynamics, © IBM Corp. 2006-2009.
Projects
- Materials science- selected tab,
- Biochemistry
- Joint projects
- Publications
Our simulations in this area aim at
- understanding the functioning of materials that are key to core and explorative technologies at IBM,
- designing novel compounds with improved and/or higher functionalities and
- providing support and guidance to experiment.
Examples of recently investigated systems are
- carbon nanotubes,
- silicon and III/V nanowires,
- hydrogenated amorphous silicon for photovoltaics,
- PDMS amorphous and crystalline phases,
- gate dielectrics for CMOS,
- organic electronics: conducting polymers, OLEDs etc.,
- nanostructured materials,
- self-assembled monolayers on metal substrates,
- surface chemistry of oxides,
- amorphous semiconductors,
- metal-cluster based quantum dots.
CMS methods
- classical reactive force fields,
- quantum chemistry,
- ab initio molecular dynamics,
- combined quantum mechanics/molecular mechanics (QM/MM) and
- classical molecular dynamics.
More information
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