Gibson 1st Floor SR

Electronic structure calculations are commonly used to understand and predict the electronic, magnetic and optic properties of molecular systems and materials. They are also at the basis of ab initio molecular dynamics, the most reliable technique to investigate the atomic scale behavior of materials undergoing chemical reactions (oxidation, crack propagation, ...).

In the first part of my talk, I will briefly review the foundations of the density functional theory for electronic structure calculations. In the second part, I will present some recent achievements in the field, as well as open problems. I will focus in particular on the mathematical modelling of defects in crystalline materials.

We prove the existence of a smooth minimizer of the Willmore energy in the class of conformal immersions of a given closed Riemann surface

into $R^n$, $n = 3, 4$, if there is one conformal immersion with Willmore energy smaller than a certain bound $W_{n,p}$ depending on codimension and genus $p$ of the Riemann surface. For tori in codimension $1$, we know $W_{3,1} = 8\pi$ . Joint work with Enrst Kuwert.

The relaxation of a free-energy functional which describes the

order-strain interaction in nematic liquid crystal elastomers is obtained

explicitly. We work in the regime of small strains (linearized

kinematics). Adopting the uniaxial order tensor theory or Frank

model to describe the liquid crystal order, we prove that the

minima of the relaxed functional exhibit an effective biaxial

microstructure, as in de Gennes tensor model. In particular, this

implies that the response of the material is soft even if the

order of the system is assumed to be fixed. The relaxed energy

density satisfies a solenoidal quasiconvexification formula.

The talk will survey some recent and not so recent work on the

Hausdorff and box dimension of self-affine sets and related

attractors and repellers that arise in certain dynamical systems.

A classical problem in differential geometry is to deform the metric of a given manifold so that some of its curvatures become prescribed functions. Classical examples are the Uniformization problem for compact surfaces and the Yamabe problem for compact manifolds of dimension greater than two.
We address a similar problem for the so-called Q-curvature, which plays an important role in conformal geometry and is a natural higher order analogue of the Gauss curvature. The problem is tackled using a variational and Morse theoretical approach.