C William McCurdy and Fernando Martín 2004 J. Phys. B: At. Mol. Opt. Phys. 37 917 doi:10.1088/0953-4075/37/4/017
C William McCurdy1,2 and Fernando Martín3
Show affiliationsB-spline methods are now well established as widely applicable tools for the evaluation of atomic and molecular continuum states. The mathematical technique of exterior complex scaling has been shown, in a variety of other implementations, to be a powerful method with which to solve atomic and molecular scattering problems, because it allows the correct imposition of continuum boundary conditions without their explicit analytic application. In this paper, an implementation of exterior complex scaling in B-splines is described that can bring the well-developed technology of B-splines to bear on new problems, including multiple ionization and breakup problems, in a straightforward way. The approach is demonstrated for examples involving the continuum motion of nuclei in diatomic molecules as well as electronic continua. For problems involving electrons, a method based on Poisson's equation is presented for computing two-electron integrals over B-splines under exterior complex scaling.
Issue 4 (28 February 2004)
Received 18 November 2003
Published 10 February 2004
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