Nicola Gaston – President of the New Zealand Association of Scientists; Senior Lecturer, Victoria University of Wellington. New Zealand

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Presentation at III Multicore World

The problem of scale in computational nanoscience

Nicola Gaston, VUW


For the better part of a hundred years, we have known in principle how to describe the quantum mechanical interactions between atoms to a desired level of accuracy; however the computational effort has remained impractical for large systems.

Nanoscience is defined by the scale of the system of interest, which for material systems ranges from hundreds to hundreds of thousands of atoms.  This is a regime in which materials behave quite differently from the bulk, but in which the computational problem is already severe.  I will discuss approaches to dealing with this problem, including the computational techniques for which the Nobel prize in Chemistry was awarded in 2013. Some of the most significant remaining challenges will be discussed, along with the future potential of computational nanoscience for a range of industrial applications.



Dr Nicola Gaston is a Senior Lecturer in the School of Chemical and Physical Sciences at VUW.  She was previously a Principal Research Scientist at IRL, where she was based since returning to New Zealand in 2007 from a postdoctoral fellowship at the Max Planck Institute for the Physics of Complex Systems in Dresden.  She has previously been the leader of the Electronic and Optical Materials theme of the MacDiarmid Institute and a member of the Science Executive.  Her research focuses on understanding the development and variation of physical properties in materials as a function of size, from few atom clusters to large nanoparticles and the bulk, using accurate quantum mechanical calculations and highly parallel computing.  She blogs at, and is the current President of the New Zealand Association of Scientists.


The MacDiarmid Institute for Advanced Materials and Nanotechnology – Principal Investigator

Twitter @nicgaston