engleski

Density functional theory and beyond for solar energy conversion

First principles modelling offers atomistic view and understanding of material properties. With the rising computational power, high- throughput computational screening for materials with desired properties became possible. Therefore, first principles material modelling interfaced with data science techniques has potential to become cheaper and more productive laboratory for new materials discovery. In this talk I will introduce main concepts of first principles material modelling (mainly density functional theory) and show some examples of both, using first principles modelling to get atomistic view on specific materials, and using first principles modelling for high-throughput computational screening.

density functional theory

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