Comment on “Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds” [J. Chem. Phys. 132, 164101 (2010)]

摘要

Several assertions which are incorrect or might be misleadingly interpreted as well as omissions of issues concerning the non-additive kinetic energy potential made by Fux et al. are analyzed. They concern issues of great importance for any computational method based on the orbital-free embedding theory: evaluation of the total energy, approximating the non-additive kinetic potential, exact properties of non-additive kinetic energy potential. In a nutshell, the authors do not distinguish between two different quantities: the functional, i.e., the correspondence assigning the non-additive kinetic potential to a pair of electron densities and the function (the potential itself). © 2011 American Institute of Physics