Publication
Solid State Communications
Paper

Atomic number dependent non-local pseudopotentials

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Abstract

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.

Date

01 Jan 1981

Publication

Solid State Communications

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