Computational materials science

Project overview

Our work in this area aims:

  • to understand the functioning of materials that are key to IBM core and explorative technologies,
  • to design novel compounds with improved and/or higher functionalities and
  • to provide support and guidance to experiments.

In order to do this, we are developing end-to-end simulation frameworks based on novel scalable HPC algorithms. The group has a strong track record in the development of classical reactive force fields, quantum chemistry methods, ab initio molecular dynamics, combined quantum mechanics/molecular mechanics (QM/MM) and classical molecular dynamics.

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.

Below we provide a more exhaustive explanation of some of the ongoing research activities related to materials science at the IBM Research - Zurich Laboratory.

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Novel material for "green energy" applications.

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Material discovery

Application of computational resources.

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Industrial applications

Applied physical and chemical processes.