Grid-based methods for diatomic quantum scattering problems: a finite-element, discrete variable representation in prolate spheroidal coordinates

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We show how to combine finite elements and the discrete variable representation in prolate spheroidal coordinates to develop a grid-based approach for quantum mechanical studies involving diatomic molecular targets. Prolate spheroidal coordinates are a natural choice for diatomic systems and have been used previously in a variety of bound-state applications. The use of exterior complex scaling in the present implementation allows for a transparently simple way of enforcing Coulomb boundary conditions and therefore straightforward application to electronic continuum problems. Illustrative examples involving the bound and continuum states of H2+, as well as the calculation of photoionization cross sections, show that ... continued below

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Tao, Liang; McCurdy, C.W. & Rescigno, T.N. November 25, 2008.

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We show how to combine finite elements and the discrete variable representation in prolate spheroidal coordinates to develop a grid-based approach for quantum mechanical studies involving diatomic molecular targets. Prolate spheroidal coordinates are a natural choice for diatomic systems and have been used previously in a variety of bound-state applications. The use of exterior complex scaling in the present implementation allows for a transparently simple way of enforcing Coulomb boundary conditions and therefore straightforward application to electronic continuum problems. Illustrative examples involving the bound and continuum states of H2+, as well as the calculation of photoionization cross sections, show that the speed and accuracy of the present approach offer distinct advantages over methods based on single-center expansions.

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  • Journal Name: Physical Review A

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  • Report No.: LBNL-1258E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 944430
  • Archival Resource Key: ark:/67531/metadc897150

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  • November 25, 2008

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  • Sept. 27, 2016, 1:39 a.m.

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  • Oct. 3, 2016, 4:19 p.m.

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Tao, Liang; McCurdy, C.W. & Rescigno, T.N. Grid-based methods for diatomic quantum scattering problems: a finite-element, discrete variable representation in prolate spheroidal coordinates, article, November 25, 2008; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc897150/: accessed November 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.