Beskrivelse
Can we solve the electronic wave equations when there is no coordinate system? The question arises from the wish to treat certain polyhedral carbon molecules, fullerenes and fulleroids, as two-dimensional closed surfaces. This would allow us to solve for their electronic structure on their intrinsic surface manifolds, which can be derived directly from the bond structure. The wave equation restricted to the (non-Euclidean) surface could then be solved without reference to any three-dimensional geometry of the molecule, and hence without the need for quantum chemical geometry optimization. The resulting 2D system can potentially be solved several orders of magnitude faster than the full wave equation. But because it is a non-trivial task to find global coordinate systems for such curved surfaces, we must devise methods that can do without.In this talk, I will describe the mathematical challenges this poses, and my work in progress on solutions to overcome them.
| Periode | 28 apr. 2017 |
|---|---|
| Sted for afholdelse | Accademia Nazionale dei Lincei, Italien |
| Grad af anerkendelse | International |