An embedding scheme for the Dirac equation

Details An embedding scheme for the Dirac equation An embedding scheme for the Dirac equation

2004-07-08

arxiv.org/abs/math-ph/0407013v1

J. Phys.: Condens. Matter 16 (2004) 8875-8889.

Physics

Mathematical Physics

16 pages, 5 figures

Scientific paper

10.1088/0953-8984/16/49/006

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.

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