A multi-center quadrature scheme for the molecular continuum
نویسندگان
چکیده
A common way to evaluate electronic integrals for polyatomic molecules is use Becke’s partitioning scheme (Becke and Chem, 1988) in conjunction with overlapping grids centered at each atomic site. The Becke was designed integrands that fall off rapidly large distances, such as those approximating bound states. When applied states the continuum, however, exhibits slow convergence it highly redundant. Here, we present a modified version of applicable functions involved molecular photoionization electron–molecule scattering, which ensures efficiency comparable realized calculation In this scheme, weights already partition are smoothly switched within range few bond lengths from their respective nuclei, complemented by an asymptotically unitary weight. evaluated on small spherical grids, atom, size commensurate support corresponding residual integral interstitial long-range region central master grid. accuracy method demonstrated evaluating involving containing Gaussian Type Orbitals Yukawa potentials, sites, well Bessel These representative encountered realistic electron-scattering calculations molecules.
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2021
ISSN: ['1879-2944', '0010-4655']
DOI: https://doi.org/10.1016/j.cpc.2021.107889