On the use of regional wavefunctions in bound-state calculations

Abstract
Consideration is given to the problem of using, in a variational calculation, wavefunctions which do not necessarily satisfy all the boundary conditions, which may have discontinuous first derivatives or have discontinuities. It is shown that variational principles can be established which do permit the use of such a class of trial functions. The one-body problem is discussed first, paying particular regard to the use of discontinuous trial functions and to the converse of the variational principle which is established in this case. The theory is then extended to the molecular system H 2 + and to the two electron atomic systems for which it is shown that the use of such general trial functions is both feasible and useful.

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