Extending and applying DFT: large scale calculations and applications to charge density waves in TiSe2

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• David Bowler (UCL)
• Thursday 05 March 2020, 13:15-14:45
• Theory Library.

If you have a question about this talk, please contact Dr Hannah Price.

Note the new time for Theory seminars this term

DFT has become the default tool for understanding electronic structure in fields as diverse as physics, chemistry, materials science, biochemistry and earth sciences. But, because of the cubic scaling of DFT , many calculations focus on relatively small simulations, which introduces limitations and approximations. I will discuss the factors that lead to the scaling and ways to remove it or reduce its impact. I will touch on some of the recent advances in linear scaling DFT methods.

I will also discuss how a close collaboration between DFT modelling and experiment can lead to significant benefits, concentrating on recent work on defects and dopants in TiSe2 and their interaction with the charge density wave in the material. I will indicate how a close coupling of STM and DFT has led to insights into the location of dopants and clues to the origin of the CDW .

This talk is part of the Theoretical Physics Seminars series.

This talk is included in these lists:

• Bham Talks
• Theoretical Physics Seminars
• Theory Library
• What's on in Physics?

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