Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Fragment Approach to Constrained Density Functional Theory Calculations
  using Daubechies Wavelets   In a recent paper we presented a linear scaling Kohn-Sham density functional
theory (DFT) code based on Daubechies wavelets, where a minimal set of
localized support functions is optimized in situ and therefore adapted to the
chemical properties of the molecular system. Thanks to the systematically
controllable accuracy of the underlying basis set, this approach is able to
provide an optimal contracted basis for a given system: accuracies for ground
state energies and atomic forces are of the same quality as an uncontracted,
cubic scaling approach. This basis set offers, by construction, a natural
subset where the density matrix of the system can be projected. In this paper
we demonstrate the flexibility of this minimal basis formalism in providing a
basis set that can be reused as-is, i.e. without reoptimization, for
charge-constrained DFT calculations within a fragment approach. Support
functions, represented in the underlying wavelet grid, of the template
fragments are roto-translated with high numerical precision to the required
positions and used as projectors for the charge weight function. We demonstrate
the interest of this approach to express highly precise and efficient
calculations for preparing diabatic states and for the computational setup of
systems in complex environments.

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The categories of this paper are: nucl-ex
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The categories of this paper are: math-ph
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The categories of this paper are: acc-phys
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The categories of this paper are: econ
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The categories of this paper are: hep-ex
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The categories of this paper are: q-fin
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The categories of this paper are: comp-gas
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The categories of this paper are: solv-int
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The categories of this paper are: chao-dyn
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The categories of this paper are: cs
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The categories of this paper are: nucl-th
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The categories of this paper are: funct-an
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The categories of this paper are: gr-qc
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The categories of this paper are: supr-con
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The categories of this paper are: stat
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The categories of this paper are: q-bio