National Physical Laboratory

Atomistic Modelling

Atomistic Modelling

Development of metrology and standards for nanoscale structures and devices is impossible without theoretical and modelling input, which forms an integral part of the metrology infrastructure at NPL. Atomic structures and quantum effects fundamentally determine the properties and functioning of biological, fluidic, organic and solid state nano-devices. Based on equilibrium and non-equilibrium statistical mechanics, atomistic simulation provides the fundamental link between the molecular properties and the materials properties and processes, underpinning continuum-based branches of science including thermodynamics, hydrodynamics, theory of elasticity and transport theory. The Atomistic Modelling team, as part of the Mathematics & Modelling Group, works on atomistic aspects of materials metrology across the whole spectrum of science areas at NPL, in alignment with the NMS science strategy and supported by the Strategic Research Programme. The Group closely collaborates with the Continuum Modelling team at the interface between atomistic and coarse grained domains, providing multi-scale solutions for the characterization of nano-technological devices. Together with the Data Science & Uncertainty Quantification team, it aims to establish systematic procedures for error and uncertainty quantification at the atomic scale.


  • Vlad Sokhan: Classical and quantum modelling of liquids and liquid interfaces, coarse-grained methods, molecular hydrodynamics
  • Anna Kimmel: Effect of defects on material properties; materials design for new functionality; electronic properties of nano-structures, surfaces, interfaces
  • Ivan Rungger: Electronic structure, transport and non-equilibrium phenomena of nano-devices (2D materials, solid state, molecular)

Research students

  • Flaviu Cipcigan (Industrial CASE PhD student with the University of Edinburgh): Electronically coarse-grained molecular dynamics
  • Mariana Hildebrand (with Toby Sainsbury at NPL and Prof Nicholas Harrison at Imperial College London): Engineering of graphene properties by chemical functionalization
  • Oliver Gindele (co-supervised with Prof D Duffy at University College London): Mechanisms of switching dynamics in solid solution ferroelectric compounds
  • Jacob Chapman (EngDoc PhD student co-supervised with Prof D Duffy at University College London): The effect of extrinsic strain and finite size on switching mechanisms of piezoelectric compounds


  • PETMEM (EU Horizon2020 ICT Programme): Development of a piezoelectronic transduction memory device
  • NANOSTRAIN (European Metrology Research Programme): Evaluation of the effects of strain at nanoscale in piezoelectric materials
  • LSACTT (Strategic Research Fellowship): Length-scale bridging atomistic modelling for atomic structure, charge transfer and transport
  • ACMOL (EU FP7 FET-Open): Electrical spin manipulation in electroactive molecules on graphene electrodes contacted to magnetic metals
  • QDO_MD : Development of the new strategy for materials simulation based on electronically coarse-grained molecular structure


Broad network of collaborators in the UK, Europe, USA, China, Russia and Japan, including universities and research labs such as the IBM Thomas J Watson Research Center, Argonne National Laboratories, Pacific Northwest National Laboratory, and the STFC Hartree Centre


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