Open access
Date
2015Type
- Conference Paper
Abstract
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. By using a discrete version of this new formalism, the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule were calculated accurately. Here, we discuss the main ideas behind the lattice kinetic approach to electronic structure computations, offer some considerations for prospective extensions, and also show additional numerical results, namely the geometrical configuration of the water molecule. Show more
Permanent link
https://doi.org/10.3929/ethz-b-000110431Publication status
publishedExternal links
Journal / series
Journal of Physics: Conference SeriesVolume
Pages / Article No.
Publisher
IOP PublishingEvent
Organisational unit
03733 - Herrmann, Hans Jürgen (emeritus) / Herrmann, Hans Jürgen (emeritus)
Funding
319968 - Fluid Flow in Complex and Curved Spaces (EC)
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