Exploring the multiscale nature of the electron correlation: Towards a
> predictive electronic structure theory of functional molecules
Francesco Aquilante, The Theoretical Chemistry Programme, Uppsala
> University, Sweden
Mercredi, 9 mai 2012 à 16 h 00, bibliothèque LCT, tour 12-13,
4e étage
As a result of recent developments, some of the most robust quantum
mechanical methods can
now be afforded for molecules in the hundred atoms regime. In
particular, wavefunction methods
appear ready to help us unveil the electronic structure of systems of
interest in physics, chemistry and nanoscience.
Moreover, these electronic structure theory methods can be complemented
by (semi)classical approaches to account for
environmental effects (e.g., solvent, protein backbone, solid matrix,
etc.).
Despite this success and increased popularity, present-day quantum
simulations often fail in the ultimate
goal of being a predictive tool. From this point of view, the Era of
true computer design of molecules does not seem
to have started yet, especially in nanotechnology - for this to happen
at such level of molecular complexity, there is need for a "next-generation"
of theoretical methods.
The first part of the lecture will address some aspects of the
challenges posed to state-of-the-art electronic structure
theory methods. The second part will then describe a possible path
towards such next-generation theoretical methods,
with the design of computational tools that incorporate the notion of
multiscale nature of the electron-electron interaction.