Density Functional Theory Is Straying From The Path Toward The Exact Functional

Condensed Matter journal club

Density Functional Theory Is Straying From The Path Toward The Exact Functional

  • Event time: 11:30am until 12:30pm
  • Event date: 20th October 2017
  • Speaker: (School of Physics & Astronomy, University of Edinburgh)
  • Location: 2511

Event details

The theorems at the core of density functional theory (DFT) state that the energy of a many-electron system in its ground state is fully defined by its electron density distribution. This connection is made via the exact functional for the energy, which minimizes at the exact density. For years, DFT development focused on energies, implicitly assuming that functionals producing better energies become better approximations of the exact functional. We examined the other side of the coin: the energy-minimizing electron densities for atomic species, as produced by 128 historical and modern DFT functionals. We found that these densities became closer to the exact ones, reflecting theoretical advances, until the early 2000s, when this trend was reversed by unconstrained functionals sacrificing physical rigor for the flexibility of empirical fitting.

Event resources

About Condensed Matter journal club

Given the diversity of research in the CM group, chosen topics vary widely. We tend to stick to high-impact journals - Nature, Science, PNAS and PRL have been popular - but this is not prescriptive..

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