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Quantum many-body simulations at mean field cost: How far can density functional theory go

Computing in the advancement of Scientific Discovery
Thursday, December 10, 2020
2:00 pm - 2:40 pm
Weitao Yang
Duke Computing Roundtable 2020`

Interactions between electrons determine the structure and properties of matter from molecules to solids. To describe interacting electrons, the simple three-dimensional electron density can be used as the basic variable within density functional theory, negating the need in many cases for the massively complex many-dimensional wave function. This lecture will review the concept of electron density and many of its remarkable features, including latest developments. In particular, electron density naturally leads to the concepts of fractional charges and fractional spins, which are key to the understanding and making progresses in density functional theory for broad applications.
Zoom link: https://duke.zoom.us/j/98047568506?pwd=WXcxaENrUnZjS010c2xuYWFLTVNWQT09