Dr Nikitas Gidopoulos' Outputs (2)

Electrostatics of metallic surfaces in periodic density functional theory simulations within and beyond the linear response regime (2023)
Journal Article
Scivetti, I., Gidopoulos, N. I., & Teobaldi, G. (2023). Electrostatics of metallic surfaces in periodic density functional theory simulations within and beyond the linear response regime. Physical Review B, 108(16), Article 165423. https://doi.org/10.1103/PhysRevB.108.165423

It has been more than fifty years already since the first ever Density Functional Theory (DFT) simulation of a jellium surface demonstrated that uniform electric fields and external point charges induce equivalent electrostatics in the limit of linea... Read More about Electrostatics of metallic surfaces in periodic density functional theory simulations within and beyond the linear response regime.

Effective local potentials for density and density-matrix functional approximations with non-negative screening density (2023)
Journal Article
Pitts, T. C., Bousiadi, S., Gidopoulos, N. I., & Lathiotakis, N. N. (2023). Effective local potentials for density and density-matrix functional approximations with non-negative screening density. The Journal of Chemical Physics, 158(18), Article 184105. https://doi.org/10.1063/5.0143757

A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. 136, 224109 (2012)]. As illustrated, a convenient variational quant... Read More about Effective local potentials for density and density-matrix functional approximations with non-negative screening density.