The calculation of atomic wave functions

D F Mayers, F O'Brien
1968 Journal of Physics B Atomic and Molecular Physics  
The research described in this thesis is concerned with improving the numerical and computing techniques used for the calculation of atomic wave functions. The techniques devised are based on the use and modification of the Hartree-Fock method for self-consistent wave functions with exchange. Dr. DIP. Mayers of the Oxford University Computing Laboratory acted as Technical Consultant on these contracts, and his experience and assistance proved invaluable. Thanks are also given to Professor S.
more » ... to Professor S. Gill and the staff of the Centre for Computing and Automation for the facilities and help given on the Imperial College computers, and also to Miss J.Brinkworth for typing this thesis. 3 Contents P rt (r) satisfies the equation 32 Z° 0 P°(s2) 4-Pa(s2) 6. A P: (s2)" = Pl(s2)÷ Pl it(s2) $q Pe(s2 )St Z°(s i) + 2Z:(s i) SA 2Z:(s 1)6E + Zi(s i) + 2Z1 2. (s1)61_+ 2Ze l(si) SE= 1 -1.49 Suppose Pi(r) and Pj(r) are the solutions of 1 -2Y. --L ( Lf1 ) Pi Xi+ 1 C. P. J -1.74 d2P . 2Y.
doi:10.1088/0022-3700/1/2/302 fatcat:qdrmmbhgx5ftvogdwpmev56pdq