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Date:

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Time:

Thursday, 14 Nov 2024

Video-Recording for any system with MP4-support

- Video.mp4 (ca. 379 Mb)

15:15 – 16:15

"Materials theory, what we can calculate and what we can not"

Prof. Olle Eriksson

(Uppsala University)

Abstract:

Density Functional Theory (DFT) is a quantum mechanical method primarily used

to calculate the ground-state energy and related properties of atoms, molecules,

and solids. It is highly effective in predicting crystal structures and molecular

geometries, as well as reaction energies. However, DFT struggles with accurately

evaluating the energy of systems where the needed accuracy of the energy resolution

is high. In addition, DFT has problems with systems where strong correlation effects

are important, such as transition metal complexes and Mott insulators.

In this talk the basic ideas behind DFT are outlined, and examples of practical

calculations will be given. The latter involves examples of successes and failures,

and I will outline some efforts to move forward to overcome these problems.