Pseudopotential Method of Waeber and Stoll; Application to the Lithium Case

摘要

A study and a program for digital computer, using the method of energy bands calculation proposed by Waeber and Stoll in 1972, is made. Such method is based upon the solution of a similar transformed Schroedinger equation, whose solution, lay in a restrict sub-space of Hilbert space. The solution of the transformed equation needs fewer basis function than the other methods to expand the trial wave function. This fact requires the diagonalization of a small order matrix and consequently less machine time is used. For the testing of the method and the program, the energy bands of lithium were evaluated with good results. (Atomindex citation 10:438995)