SQMS Center

Ivan Rungger

Ivan Rungger

Ivan Rungger

Senior Research Scientist, NPL; Materials Focus Area Team Member, SQMS

Ivan joined NPL in May 2015 and works on theoretical and computational modelling. He obtained his PhD in computational physics from Trinity College Dublin in 2009, where he developed computational methods for electronic structure and electron transport modelling, and applied them to nanodevices. Ivan continued as a research fellow in the computational spintronics group, and is one of the main developers of the Smeagol quantum transport code. His publication list includes more than 80 peer reviewed articles and a number of book chapters.

Areas of interest

The primary area of research is on the theoretical and computational modelling of nanoscale devices and on software development for both classical high performance computing architectures and for quantum computers. The used tools are mainly based on density functional theory (DFT) and the non-equilibrium Green’s function (NEGF) formalism.

Ivan’s research includes:

  • Atomic scale modelling of surfaces, oxide interfaces, molecules, 2D materials and the effects of defects and adsorbates
  • Non-equilibrium charge, spin and heat transfer processes in nanodevices
  • Development of corrections to density functional theory that include the required many-body effects in terms of the Anderson impurity model and of the dynamical mean field theory
  • Development of quantum electron transport algorithms, which are mainly implement in the Smeagol code
  • Interfacing atomistic simulations with coarse grained and finite elements models for multi-scale modelling of devices
  • Quantum computing software and algorithms, in particular error and uncertainty estimation