Electronic-structure kinetic-energy functional based on atomic local-scaling transformations - art. no. 062510

Two explicit noninteracting kinetic-energy functionals for electronic-struc ture calculations of molecules are presented. These functionals are obtaine d by combining kinetic-energy functionals for isolated atoms-generated by m eans of local-scaling transformations-so as to produce kinetic-energy funct ionals applicable to the electronic structure of molecules. The adequacy of these functionals was tested by calculating the kinetic energy of a few di atomic molecules. In spite of the fact that computationally these functiona ls are not harder to apply than the SGA and the generalized-gradient-approx imation kinetic-energy functionals, they lead, nevertheless, to a considera bly higher accuracy.