Outputs (2)

Improving the exchange and correlation potential in density-functional approximations through constraints (2020)
Journal Article
Callow, T. J., Pearce, B. J., Pitts, T., Lathiotakis, N., Hodgson, M. J., & Gidopoulos, N. I. (2020). Improving the exchange and correlation potential in density-functional approximations through constraints. Faraday Discussions, 224, 126-144. https://doi.org/10.1039/d0fd00069h

We review and expand on our work to impose constraints on the effective Kohn–Sham (KS) potential of local and semi-local density-functional approximations. Constraining the minimisation of the approximate total energy density-functional invariably le... Read More about Improving the exchange and correlation potential in density-functional approximations through constraints.

Density-inversion method for the Kohn-Sham potential: role of the screening density (2020)
Journal Article
Callow, T., Lathiotakis, N., & Gidopoulos, N. (2020). Density-inversion method for the Kohn-Sham potential: role of the screening density. The Journal of Chemical Physics, 152(16), Article 164114. https://doi.org/10.1063/5.0005781

We present a method to invert a given density and find the Kohn–Sham (KS) potential in Density Functional Theory (DFT) that shares the density. Our method employs the concept of screening density, which is naturally constrained by the inversion proce... Read More about Density-inversion method for the Kohn-Sham potential: role of the screening density.