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The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules
Simon Klüpfel, Peter Klüpfel, Hannes Jónsson
Self-consistent calculations using the Perdew-Zunger self-interaction correction (PZ-SIC) to local density and gradient dependent energy functionals are presented for the binding e…
Importance of complex orbitals in calculating the self-interaction-corrected ground state of atoms
Simon Klüpfel, Peter Klüpfel, Hannes Jonsson
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly impr…
A Transferable H2O Interaction Potential Based on a Single Center Multipole Expansion: SCME
K. T. Wikfeldt, E. R. Batista, F. D. Vila +1
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipol…