Variational treatment of electron–polyatomic-molecule scattering calculations using adaptive overset grids

Greenman, Loren; Lucchese, Robert R.; McCurdy, C. William

doi:10.1103/PhysRevA.96.052706

Title: Variational treatment of electron–polyatomic-molecule scattering calculations using adaptive overset grids

Journal Article · Mon Nov 27 00:00:00 EST 2017 · Physical Review A

DOI:https://doi.org/10.1103/PhysRevA.96.052706· OSTI ID:1458505

Greenman, Loren ^[1]; Lucchese, Robert R. ^[2]; McCurdy, C. William ^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Univ. of California, Davis, CA (United States). Dept. of Chemistry
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Texas A & M Univ., College Station, TX (United States). Dept. of Chemistry

In this paper, the complex Kohn variational method for electron–polyatomic-molecule scattering is formulated using an overset-grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense atom-centered subgrids that allow the simultaneous spherical expansions of the wave function about multiple centers. Scattering boundary conditions are enforced by using a basis formed by the repeated application of the free-particle Green's function and potential ${\hat{G}}_{0}^{+} \hat{V}$ on the overset grid in a Born-Arnoldi solution of the working equations. The theory is shown to be equivalent to a specific Padé approximant to the $T$ matrix and has rapid convergence properties, in both the number of numerical basis functions employed and the number of partial waves employed in the spherical expansions. The method is demonstrated in calculations on methane and ${CF}_{4}$ in the static-exchange approximation and compared in detail with calculations performed with the numerical Schwinger variational approach based on single-center expansions. Finally, an efficient procedure for operating with the free-particle Green's function and exchange operators (to which no approximation is made) is also described.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Army Research Laboratory (ARL); Army Research Office (ARO)

Grant/Contract Number:: AC02-05CH11231; SC0012198; W911NF-14-1-0383

OSTI ID:: 1458505

Alternate ID(s):: OSTI ID: 1410395

Journal Information:: Physical Review A, Vol. 96, Issue 5; ISSN 2469-9926

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 5 works

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Perfect control of photoelectron anisotropy for randomly oriented ensembles of molecules by XUV REMPI and polarization shaping Goetz, R. Esteban; Koch, Christiane P.; Greenman, Loren arXiv https://doi.org/10.48550/arxiv.1906.05207	text	January 2019
Perfect control of photoelectron anisotropy for randomly oriented ensembles of molecules by XUV REMPI and polarization shaping Goetz, R. Esteban; Koch, Christiane P.; Greenman, Loren The Journal of Chemical Physics, Vol. 151, Issue 7 https://doi.org/10.1063/1.5111362	journal	August 2019

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