Unless specifically indicated otherwise, all technical and scientific terms used herein have the same meaning as commonly understood by those of ordinary skill in the art to which this invention belongs. In addition, method or materials that are substantially equivalent to a method or material describ...
In the former case, it is defined as the difference between the exact energy of the interacting many-electron system and the energy of a suitable reference system, which is normally given by the HF description. Both WFT and Kohn-Sham DFT use the energy of a single-determinantal wave ...