Theory and simulation

Theory and simulation at the Institute of Materials

Materials are crucial to scientific and technological advances and industrial competitiveness, and to tackle key societal challenges – from energy and environment to health care, information and communication technologies, manufacturing, safety and transportation. The current accuracy and predictive power of computational materials science is driving a paradigm shift where we can nowadays use simulations to understand, predict, design, or discover the properties of novel or complex materials, preceding, accelerating or complementing experimental efforts.

Our groups at IMX are at the forefront in this field, with manifold efforts in the theoretical foundations, algorithmic innovations, and advanced applications of computational science to the world of materials.

In addition, a national initiative (the MARVEL NCCR on Computational Design and Discovery of Novel Materials, created in 2014 and slated to continue till 2026) led by EPFL and involving more than 40 computational and experimental groups aims also at positioning our institute and the Swiss community at large at the forefront worldwide in this field.

Nanophotonics

Key research themes

  • Computational materials science
  • First-principles simulations
  • Materials design and discovery
  • Classical and quantum molecular dynamics
  • Machine learning and data mining
  • Multiscale and multiphysics modeling
  • Phase transitions and sampling of activated events
  • Theoretical spectroscopies

Video

Gallery