Research

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

Research Faculty

Wilkins Aquino

Professor in the Department of Civil and Environmental Engineering

Robert P. Behringer

James B. Duke Professor of Physics

David N. Beratan

R.J. Reynolds Professor of Chemistry

Volker Blum

Associate Professor in the Department of Mechanical Engineering and Materials Science

Patrick Charbonneau

Associate Professor of Chemistry

Stefano Curtarolo

Professor in the Department of Mechanical Engineering and Materials Science

Jianfeng Lu

Associate Professor of Mathematics

Michael Rubinstein

Adjunct Professor in the Department of Mechanical Engineering and Materials Sci

Stephen W. Teitsworth

Associate Professor of Physics