The Role of Mathematical Modeling and Computer Simulation in Nanotechnology
CFM Seminars
 Speaker

Duncan J. Mowbray (Department of Physics, Yachay Tech Univ.)
 When

2017/02/02
12:00  Place
 Auditorium Joxe Mari Korta building
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The talk is expected to start at 11:00 and to finish around 13:00
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, nonequilibrium Green's function methods, random
phase approximation, quasiparticle, and BetheSalpeter levels of theory