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Computational Materials Discovery
We seek to accelerate the discovery of new materials by creating computational models based upon the theories of molecular dynamics or quantum mechanics that enable the prediction and modification of fundamental materials properties.
Our computational materials science researchers are global leaders in the field
Our computational materials science researchers at Duke are global leaders in this effort, and work in close collaboration with experimental colleagues.
Computational materials discovery at Duke focuses on electronic materials, solid state engineering, solid state physics, nanoscience and technology, optical properties of nanomaterials, advanced optics and thermodynamics of materials.
Recent research efforts include:
- New method and algorithm development
- Quantum mechanics-based predictions
- Tunable electronic properties of materials