Outputs (4)

Density functionals with spin-density accuracy for open shells (2022)
Journal Article
Callow, T., Pearce, B., & Gidopoulos, N. (2022). Density functionals with spin-density accuracy for open shells. The Journal of Chemical Physics, 156(11), Article 111101. https://doi.org/10.1063/5.0071991

Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and correlation (... Read More about Density functionals with spin-density accuracy for open shells.

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.

Optimal power series expansions of the Kohn-Sham potential (2018)
Journal Article
Callow, T. J., & Gidopoulos, N. I. (2018). Optimal power series expansions of the Kohn-Sham potential. The European Physical Journal B, 91(10), Article 209. https://doi.org/10.1140/epjb/e2018-90189-2

A fundamental weakness of density functional theory (DFT) is the difficulty in making systematic improvements to approximations for the exchange and correlation functionals. In this paper, we follow a wave-function-based approach [N.I. Gidopoulos, Ph... Read More about Optimal power series expansions of the Kohn-Sham potential.