Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Basis set convergence of Wilson basis functions for electronic structure   There are many ways to numerically represent of chemical systems in order to
compute their electronic structure. Basis functions may be localized in
real-space (atomic orbitals), in momentum-space (plane waves), or in both
components of phase-space. Such phase-space localized basis functions in the
form of wavelets, have been used for many years in electronic structure. In
this paper, we turn to a phase-space localized basis set first introduced by K.
G. Wilson. We provide the first full study of this basis and its numerical
implementation. To calculate electronic energies of a variety of small
molecules and states, we utilize the sum-of-products form, Gaussian
quadratures, and introduce methods for selecting sample points from a grid of
phase-space localized Wilson basis. Both full configuration interaction and
Hartree-Fock implementations are discussed and implemented numerically. As with
many grid based methods, describing both tightly bound and diffuse orbitals is
challenging so we have considered augmenting the Wilson basis set as projected
Slater-type orbitals. We have also compared the Wilson basis set against the
recently introduced wavelet transformed Gaussians (gausslets). Throughout, we
give comments on the implementation and use small atoms and molecules to
illustrate convergence properties of the Wilson basis.

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The categories of this paper are: bayes-an
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The categories of this paper are: hep-lat
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The categories of this paper are: hep-th
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The categories of this paper are: acc-phys
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The categories of this paper are: nucl-th
4
The categories of this paper are: cond-mat
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The categories of this paper are: comp-gas
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The categories of this paper are: gr-qc
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The categories of this paper are: math-ph
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The categories of this paper are: atom-ph
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The categories of this paper are: eess
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The categories of this paper are: hep-ph
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The categories of this paper are: funct-an
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The categories of this paper are: ao-sci
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The categories of this paper are: econ
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The categories of this paper are: chao-dyn