Theoretical Treatment of Nano-Systems (TTNS | INK7037U)
Description: An increasing amount of science and
technology is nowadays concerned with processes at the nanometer scale,
typically involving functionalized structures like particles and
molecules. Time scales of picoseconds are the natural ones to describe
the vibrational/conformational properties of these systems, and the
relevant steps of their synthesis/assembly mechanisms. Such a high
time/size resolution poses extremely demanding constraints to
experimental techniques.
A detailed theoretical description and quantum-based numerical modelling
have thus become indispensable tools in modern research on this
systems, as guides for interpreting the experimental observations and,
increasingly, as independent complementary investigation tools, capable
of quantitative predictions. The relevant physics at the nanoscale is
quantum mechanics, and quantum approaches must be used to provide the
potential energy surfaces and the structural/configurational properties
which are at the basis of classical molecular dynamics techniques and
phase-space descriptions.
This course provides an introduction to the rapidly growing area of
atomistic-based theoretical modelling in nano-science, based on
fundamental quantum theory. The course introduces the physics of
many-electron systems with a particular focus on symmetry properties and
on the simplifying assumptions which must be used to successfully model
functional nanosized systems. While a main goal of the course is to
provide a theoretical background on the structure and quantum behaviour
of matter at the nano-scale, examples of applications given during the
course involve modern concepts on the nano-scale behaviour of functional
materials, and provide an accessible introduction to some of the main
theoretical techniques used to model processes involving surfaces,
interfaces, clusters, and macromolecules.
This module is taught by KCL.
