Dr Nikitas Gidopoulos' Outputs (2)

Constraining density functional approximations to yield self-interaction free potentials (2012)
Journal Article
Gidopoulos, N., & Lathiotakis, N. (2012). Constraining density functional approximations to yield self-interaction free potentials. The Journal of Chemical Physics, 136(22), Article 224109. https://doi.org/10.1063/1.4728156

Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local potential,... Read More about Constraining density functional approximations to yield self-interaction free potentials.

Nonanalyticity of the optimized effective potential with finite basis sets (2012)
Journal Article
Gidopoulos, N., & Lathiotakis, N. (2012). Nonanalyticity of the optimized effective potential with finite basis sets. Physical Review A, 85(5), Article 052508. https://doi.org/10.1103/physreva.85.052508

We show that the finite-basis optimized effective potential (OEP) equations exhibit previously unknown singular behavior. Imposing continuity, we derive new well-behaved finite-basis-set OEP equations that determine OEP for any orbital and any large... Read More about Nonanalyticity of the optimized effective potential with finite basis sets.