Hybrid Orbital and Numerical Grid Representationfor Electronic Continuum Processes: Double Photoionization of Atomic Beryllium

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A general approach for ab initio calculations of electronic continuum processes is described in which the many-electron wave function is expanded using a combination of orbitals at short range and the finite-element discrete variable representation(FEM-DVR) at larger distances. The orbital portion of the basis allows the efficient construction of many-electron configurations in which some of the electrons are bound, but because the orbitals are constructed from an underlying FEM-DVR grid, the calculation of two-electron integrals retains the efficiency of the primitive FEM-DVR approach. As an example, double photoionization of beryllium is treated in a calculation in which the 1s{sup 2} ... continued below

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Yip, Frank L; McCurdy, C. William & Rescigno, Thomas N April 19, 2010.

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A general approach for ab initio calculations of electronic continuum processes is described in which the many-electron wave function is expanded using a combination of orbitals at short range and the finite-element discrete variable representation(FEM-DVR) at larger distances. The orbital portion of the basis allows the efficient construction of many-electron configurations in which some of the electrons are bound, but because the orbitals are constructed from an underlying FEM-DVR grid, the calculation of two-electron integrals retains the efficiency of the primitive FEM-DVR approach. As an example, double photoionization of beryllium is treated in a calculation in which the 1s{sup 2} core is frozen. This approach extends the use of exterior complex scaling (ECS) successfully applied to helium and H{sub 2} to calculations with two active electrons on more complicated targets. Integrated, energy-differential and triply-differential cross sections are exhibited, and the results agree well with other theoretical investigations.

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9

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  • Journal Name: Physical Review A

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  • Report No.: LBNL-3379E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 983243
  • Archival Resource Key: ark:/67531/metadc1012470

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  • April 19, 2010

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  • Oct. 14, 2017, 8:36 a.m.

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  • Oct. 17, 2017, 6:19 p.m.

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Yip, Frank L; McCurdy, C. William & Rescigno, Thomas N. Hybrid Orbital and Numerical Grid Representationfor Electronic Continuum Processes: Double Photoionization of Atomic Beryllium, article, April 19, 2010; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc1012470/: accessed December 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.