Reconnecting Wavefunction and Density-functional Theory
Presenter
September 30, 2008
Keywords:
- Density
MSC:
- 11R45
Abstract
Recent work in my group has focussed on the semiclassical
origins of density functional theory, and how much of modern DFT
can be understood in these terms, including the limitations of present
approximations. I will discuss this in detail for model systems,
describing a method that avoids DFT altogether.
This leads to a grand algorithmic challenge, whose solution could
revolutionize electronic structure calculations, by allowing much
larger numbers of electrons to be tackled.