All Outputs (3)

Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations (2014)
Journal Article
Lathiotakis, N., Helbig, N., Rubio, A., & Gidopoulos, N. (2014). Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations. Physical Review A, 90(3), Article 032511. https://doi.org/10.1103/physreva.90.032511

We propose a scheme to bring reduced-density-matrix-functional theory into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately static and left-right co... Read More about Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations.

Distinct Magnetic Phase Transition at the Surface of an Antiferromagnet (2014)
Journal Article
Langridge, S., Watson, G., Gibbs, D., Betouras, J., Gidopoulos, N., Pollmann, F., …Lander, G. (2014). Distinct Magnetic Phase Transition at the Surface of an Antiferromagnet. Physical Review Letters, 112(16), Article 167201. https://doi.org/10.1103/physrevlett.112.167201

In the majority of magnetic systems the surface is required to order at the same temperature as the bulk. In the present Letter, we report a distinct and unexpected surface magnetic phase transition at a lower temperature than the Néel temperature. E... Read More about Distinct Magnetic Phase Transition at the Surface of an Antiferromagnet.

Electronic non-adiabatic states: towards a density functional theory beyond the Born–Oppenheimer approximation (2014)
Journal Article
Gidopoulos, N., & Gross, E. (2014). Electronic non-adiabatic states: towards a density functional theory beyond the Born–Oppenheimer approximation. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 372(2011), Article 20130059. https://doi.org/10.1098/rsta.2013.0059

A novel treatment of non-adiabatic couplings is proposed. The derivation is based on a theorem by Hunter stating that the wave function of the complete system of electrons and nuclei can be written, without approximation, as a Born–Oppenheimer (BO)-t... Read More about Electronic non-adiabatic states: towards a density functional theory beyond the Born–Oppenheimer approximation.