A Nobel prize in chemistry with the help of functional derivatives

30.11.2022 17:15

Functionals have been around for quite a long time in mathematical theory, especially as descriptors of stationary states, which are
characterized as eigenfunctions of the corresponding operator. Chemical systems can be similarly described with the spectrum of the so-called
Schroedinger operator. Alas, for many electron systems there are no analytical solutions at hand and any numerical approach scales very
unfavorably. In 1999 the Nobel prize in chemistry was awarded to Walter Kohn on his contributions to Density Functional Theory (DFT) as a new
methodology for computational chemistry. After a brief introduction on functional calculus, I will elaborate on the fundamental ideas of DFT
and show how simple functional derivatives helped to create an efficient and robust numerical protocol for finding the admissible solution of the
ground state electron distribution. If time allows, I will also display multi-scale application of DFT used in our lab.

Lieu

Bâtiment: Conseil Général 7-9

Room 1-05, Graduate Seminar

entrée libre