Feed: Dr. Myron Evans
Posted on: Wednesday, April 06, 2011 7:03 AM
Author: metric345
Subject: Implementation of the Code Package WIEN for Force Eigenvalues
| It could be that more up to date versions of code address this problem more and more accurately as computers become faster and more powerful. Probably there are iterative procedures for finding the right spectrum after first omitting kappa. The 2 x 2 matrix method looks very interesting. Novak’s starting equations (15) and (16) certainly give the complete H spectrum as shown in Merzbacher and numerous other textbooks. The method given by Atkins also gives the complete H spectrum. The Novak method omits the last term on the LHS of his eq. (17), but retains the l (l + 1) term. However, in his eq. (19) he uses kappa (kappa + 1) = l(l + 1), and this is not self consistent because l(l +1) is first assumed to be zero, then in eq. (21), non-zero. It should be possible to solve eq. (17) of Novak with computer algebra to get g with no approximations, and then get the forces using
(H hat – epsilon) del g = F g
|
