Date: May 16, 2012
Time: 14:00 - 16:30
Location: MI HS 3 (ground floor), Boltzmannstr. 3, 85748 Garching
John-von-Neumann Visiting Professors & Speakers:
Prof. Reinhold Schneider (TU Berlin)
“Electronic Structure Calculation - A Backbone of Computational Material Science”
The computation of the electronic structure provides the theoretical basis for a computational treatment of physical properties of materials and nanostructures starting from first principles of quantum mechanics. We will discuss conflicting demands computing realistic systems of large size and achieving necessary accuracy. We will present an a priory error analysis of full electron treatment in density functional theory (DFT), avoiding pseudopotentials, by LAPW discretization, proving almost exponential convergenc rates. Indeed LAPW will be considered as domain decomposition by mortaring techniques. At the end we would like to discuss Numerical Atomic Orbital (NAO) bases and Gaussian type orbitals (GTO).
(This part contains recent results of joint work together with H. Chen)
Prof. Sanjoy Mitter (MIT)
“Statistical Inference and Statistical Mechanics for Diffusion Processes”
In this lecture I discuss the problem of estimating the state of a noisy dynamical system based on noisy measurements of its state. This problem is viewed as a problem in Bayesian Inference and a new Variational Characterization of the Posterior Distribution as minimization of Free Energy is presented. This Variational Characterization is analogous to the Variational Characterization of Gibbs Measures in terms of minimization of Free Energy. The Markov description of the dynamical system is exploited to give a concrete representation of the Free Energy problem as a Stochastic Control Problem. The solution of the stochastic problem gives a dynamical description of the filter solving the estimation problem.
The lectures can be attended without previous notice.
- Poster_John_von_Neumann_Colloquium.pdf624 K