National Physical Laboratory

Ivan Rungger

Ivan Rungger


Ivan Rungger 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. He continued as a research fellow in the computational spintronics group of Prof Stefano Sanvito, and is one of the main developers of the Smeagol quantum transport code. He joined NPL as a Strategic Research Fellow for atomic scale modelling in May 2015.

Ivan's computational nanometrology research at NPL involves the development, application and validation of computational tools for the atomic scale study of nanodevices and of their transport properties, in particular in the areas of low-dimensional materials, layered heterostructures, molecular-, spin-, and organic electronics and photovoltaics. The used tools are mainly based on density functional theory (DFT) and the non-equilibrium Green's functions (NEGF) formalism.

Research interests and projects

  • Strategic Research Fellowship on 'Length-scale bridging atomistic modelling for atomic structure, charge transfer and transport' (May 2015 - April 2018), aimed at providing an atomistic theory for:
    • Environmental effects (adsorbates, solvents), contact structure, as well as conductance for solid state layered materials structures, both conventional metal/insulator multilayers, as well as stacks, including novel quasi 2D materials such as graphene and transition-metal dichalcogenides (MoS2, WS2, …)
    • Charge transfer dynamics in hybrid organic/inorganic systems for organic electronics and photovoltaic applications
    • Non-equilibrium charge, spin and heat transfer processes in nanodevices
    • Interfacing atomistic simulations with coarse grained and finite elements models for multi-scale modelling of devices
  • EU FP7 FET-Open Young Explorers project on the topic of 'Electrical spin manipulation in electroactive molecules' (ACMOL) (January 2014 - December 2016). The goal is to fabricate a switchable, room-temperature spin-polarizer employing electro-active and magnetic molecules, which are integrated into graphene-type electrodes modified with ferromagnetic materials. A theoretical tool will be developed to describe the transport properties ranging from the low temperature strongly correlated many-body Kondo regime, to coherent quantum transport, to the weak coupling high temperature hopping regime.
  • Ivan Rungger works as external co-PI on the LDRD project 'Length-scale bridging computational scheme for structure and transport' at Argonne National Laboratories (ANL) (2013-2016), headed by O Heinonen, and aimed at the development of a multi-scale framework combining finite elements simulations with DFT electronic structure codes, to be applied to the modelling of resistive switching nanodevices.

Selected publications

See Google Scholar for a full publication list

Contact details

Tel: 020 8943 6323

Last Updated: 6 Jan 2017
Created: 30 Jul 2015


Please note that the information will not be divulged to third parties, or used without your permission