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A generalized cusp condition for Thomas-Fermi-Dirac-Weizsäcker atoms. (English) Zbl 0734.35096

Numerical solution of the Euler-Lagrange equation in density functional theory has so far been treated as a Dirichlet problem which does not allow to obtain the density at the nuclear site where the density is maximum. The conventional cusp condition has been found to be inadequate for the corresponding mixed boundary value problem. A new generalized cusp condition is obtained for this purpose.

MSC:

35Q40 PDEs in connection with quantum mechanics
81Q05 Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics
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