Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Scaling Up Electronic Structure Calculations on Quantum Computers: The
  Frozen Natural Orbital Based Method of Increments   The method of increments and frozen natural orbital (MI-FNO) framework is
introduced to help expedite the application of noisy, intermediate-scale
quantum~(NISQ) devices for quantum chemistry simulations. The MI-FNO framework
provides a systematic reduction of the occupied and virtual orbital spaces for
quantum chemistry simulations. The correlation energies of the resulting
increments from the MI-FNO reduction can then be solved by various algorithms,
including quantum algorithms such as the phase estimation algorithm and the
variational quantum eigensolver (VQE). The unitary coupled-cluster singles and
doubles VQE framework is used to obtain correlation energies for the case of
small molecules (i.e., BeH$_2$, CH$_4$, NH$_3$, H$_2$O, and HF) using the
cc-pVDZ basis set. The quantum resource requirements are estimated for a
constrained geometry complex (CGC) catalyst that is utilized in industrial
settings for the polymerization of $\alpha$-olefins. We show that the MI-FNO
approach provides a significant reduction in the qubit requirements relative to
the full system simulations. We propose that the MI-FNO framework can create
scalable examples of quantum chemistry problems that are appropriate for
assessing the progress of NISQ devices.

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The categories of this paper are: atom-ph
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The categories of this paper are: math-ph
2
The categories of this paper are: math
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The categories of this paper are: chem-ph
7
The categories of this paper are: hep-th
20
The categories of this paper are: acc-phys
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The categories of this paper are: dg-ga
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The categories of this paper are: adap-org
26
The categories of this paper are: bayes-an
31
The categories of this paper are: ao-sci
23
The categories of this paper are: solv-int
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The categories of this paper are: hep-ph
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The categories of this paper are: hep-lat
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The categories of this paper are: astro-ph
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The categories of this paper are: eess
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The categories of this paper are: stat