Consideration of one-particle excited atom states in local scale transformation method (LSTM) on Hartree-Fock theory level

The energy of the atom electron system is a functional of the local-scale function. The minimal value of this functional is greatest lower band of the atom energy in certain class wave functions. This class has obtained after a local-scale point transformation of the chosen model wave function which is not varied. A slater determinant with excited electron states is chosen in this survey as a model wave function. After the local scaling of this wave function the atom energy of corresponding state becomes the functional of the local scale transformation function. The minimization of this functional gives to the atom some energy corresponding to the considered state. LSTM also allows to obtain one-particle energy of the electron in excited state. In contrast to the Hartree-Fock method in the offered approach the variation over all one-particle orbitals is replaced by the variation over only one function. The case of variation over more than one local scale transformation function is also presented. (author)