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J. Phys: Condens. Matter 16 8875-8889 (2004).
An embedding scheme for the Dirac Equation
Department of Physics, University of Bath, BA2 7AY, United Kingdom
Abstract
An embedding scheme is developed for the Dirac Hamiltonian H.
Dividing space into
regions I and II separated by surface S,
an expression is derived for the
expectation value of H which makes explicit reference to a
trial function defined in I alone, with all details of region II replaced by
an effective potential acting on S and which is related to the Green
function of region II. Stationary solutions provide approximations to
the eigenstates of H within I. The Green function for the
embedded Hamiltonian is equal to the Green function for the entire system
in region I.
Application of the method is illustrated for the problem of a hydrogen atom
in a spherical cavity and an Au(001)/Ag/Au(001) sandwich structure
using basis sets that satisfy kinetic balance.