DP Seminar

[Luca Ferialdi]

Department of Physics - University of Trieste

Wednesday 20 April 2011 - 3.00 pm
Room 204 (2nd floor LB)

Dr. Sara Furlan
(University of Trieste)

Title: 
Measuring electron sharing between atoms in first-priciple simulations

Abstract:
Calculations of large scale electron structure within periodic boundary
conditions, mostly based on solid state physics, allow the modelling of atomic
forces and molecular dynamics for atomic assemblies of 100-1000 atoms thus
providing complementary information in material and macromolecular science.
Nevertheless, these methods lack of connections with the chemistry of
simple molecules as isolated entities.
In order to contribute to establish a conceptual connection between
solid state physics and chemistry, the calculation of the extent of electron
sharing between atoms, also known as delocalization index, is performed
on simple molecules and on complexes with transition metal atoms,
using density functional calculations where the Kohn-Sham molecular
orbitals are represented in terms of plane-waves and in periodic boundary
conditions. These applications show that the useful measure of electron
sharing between atomic pairs can be easily recovered from density
functional calculations using tha same set-up applied to large atomic
assemblies in condensed phase, with no projections of molecular
orbitals onto atomic orbitals.