Tiziana Mordasini, Alessandro Curioni, et al.
ChemBioChem
A new ab initio method is introduced for constructing accurate pseudopotentials. A new model is obtained with a simple and realistic analytical expression. This contains explicitly both important characteristics of the atomic observables, namely the regular dependence on the atomic number and the non-locality. The application to the Li-like ions of the first row is presented. The whole spectrum of energy eigenvalues is reproduced within 0.3% and HF wavefunctions within 0.5%. © 1981.
Tiziana Mordasini, Alessandro Curioni, et al.
ChemBioChem
H.D. Dulman, R.H. Pantell, et al.
Physical Review B
U. Wieser, U. Kunze, et al.
Physica E: Low-Dimensional Systems and Nanostructures
P.C. Pattnaik, D.M. Newns
Physical Review B