QNC-1501

## Speaker

Duncan J. Mowbray

Juan de la Cierva Research Fellow

Nano-Bio Spectroscopy Group,

Universidad del País Vasco (UPV/EHU),

Centro Joxe Mari Korta,

Donostia - San Sebastián, Spain

## Title

The Role of Mathematical Modeling and Computer Simulation in Nanotechnology

## Abstract

The ability to understand, design and control structural, electronic, and optical properties at the nanoscale has led to a plethora of exciting potential applications of nanotechnology research. To fully exploit these opportunities requires a positive interplay between theory, simulation, and experiment. This may be achieved through theory and simulation (1) corroborating experimental measurements,

(2) providing an understanding of the underlying mechanisms, (3) predicting the properties of new materials, and (4) computationally designing nanomaterials with specifically tailored properties. With the advent of teraflop computing, density functional theory based methods have arisen as the computational workhorses for simulations of quantum phenomena at the nanoscale. After providing a general introduction to the basic concepts behind density functional theory, we will analyze the role played by simulation and theory in catalysis, nanoelectronics, nanosensing, photocatalysis, and photovoltaics using specific examples from my research at the density functional theory, non-equilibrium Green's function methods, random phase approximation, quasiparticle, and Bethe-Salpeter levels of theory.

## Biography

Duncan Mowbray graduated with a Bachelor of Mathematics in Honours Applied Mathematics (with distinction) and a Bachelor of Science in Honours Physics (Dean's Honours List) from the University of Waterloo in the year 2000. He then received in 2003 a Master of Science in Physics from the University of Waterloo on "Coefficient Based Simulation of Quantum Algorithms". In 2007, Duncan was awarded a Doctorate of Philosophy in Applied Mathematics from the University of Waterloo for his research on "Hydrodynamic Modelling of Carbon Nanotubes". For the next two years, Duncan worked as a Postdoctoral Researcher in the group of Prof. Jens K. Nørskov at the Center of Atomic-scale Materials Design of the Technical University of Denmark, where his research focused on calculations of the structure, electronic properties, catalytic activity, and conductivity of novel nanomaterials. Duncan then joined the Nano-Bio Spectroscopy Group and ETSF Scientific Development Center at the University of the Basque Country in 2010 under the supervision of Prof. Angel Rubio, where he was awarded the Juan de la Cierva Fellowship from the Spanish Ministry. For the past six years his work there has focused on the areas of photovoltaic, photocatalysis, nanosensing, nanoelectronics, plasmonics, and spectroscopy simulation. During the course of his career, Duncan has published 62 letters and articles, 19 as first author, in refereed journals such as Science, JACS, ACS Nano, JCTC, JPCL, PRA, and PRB, made 7 oral contributions and 17 poster presentations at international conferences, and given 9 invited talks.