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

Journal Article · Mon Apr 19 04:00:00 EDT 2010 · Physical Review A

OSTI ID:983243

Yip, Frank L; McCurdy, C William; Rescigno, Thomas N

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.

• Research Organization: Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
• Sponsoring Organization: Chemical Sciences Division
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 983243
• Report Number(s): LBNL-3379E
• Journal Information: Physical Review A, Journal Name: Physical Review A; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
BERYLLIUM
CONSTRUCTION
CROSS SECTIONS
EFFICIENCY
ELECTRONS
HELIUM
PHOTOIONIZATION
TARGETS
WAVE FUNCTIONS