Xavier Andrade edited figures/H2_curve1/caption.tex  over 9 years ago

Commit id: cb1c9034fa32b3409b88f00cf8fbb76eb537dc23

deletions | additions      

       

\label{fig:rdmft_h2} Dissociation curve of the hydrogen molecule, restricted Hartree-Fock (black dotted and red dash-dotted lines) does not dissociate into two independent atoms while the closed-shell RDMFT gives almost the correct energy of -1 Ha at the dissociation limit in a Gaussian implementation. For the grid implementation in octopus Octopus  asmall  deviation from the constant energy at large $R$ remains which can be cured by a better starting point (see text for details). remains.