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
nontrivial task to find global coordinate systems for such curved
surfaces, we must devise methods that can do without. In this talk, I
describe the mathematical challenges this poses, and my work in
progress on solutions to overcome them.
| Periode | 6 sep. 2017 |
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| Sted for afholdelse | Kemisk Institut |
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| Grad af anerkendelse | Regional |
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