Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Quantum simulations of molecular systems with intrinsic atomic orbitals   Quantum simulations of molecular systems on quantum computers often employ
minimal basis sets of Gaussian orbitals. In comparison with more realistic
basis sets, quantum simulations employing minimal basis sets require fewer
qubits and quantum gates, but yield results of lower accuracy. A natural
strategy to achieve more accurate results is to increase the basis set size,
which in turn requires increasing the number of qubits and quantum gates. Here
we explore the use of intrinsic atomic orbitals (IAOs) in quantum simulations
of molecules, to improve the accuracy of energies and properties at the same
computational cost required by a minimal basis. We investigate ground-state
energies and one- and two-body density operators in the framework of the
variational quantum eigensolver, employing and comparing different Ans\"{a}tze.
We also demonstrate the use of this approach in the calculation of ground- and
excited-states energies of small molecules by a combination of quantum
algorithms, using IBM Quantum computers.

27
The categories of this paper are: comp-gas
23
The categories of this paper are: solv-int
5
The categories of this paper are: gr-qc
34
The categories of this paper are: chem-ph
26
The categories of this paper are: bayes-an
7
The categories of this paper are: hep-th
25
The categories of this paper are: patt-sol
20
The categories of this paper are: acc-phys
2
The categories of this paper are: math
0
The categories of this paper are: hep-ph
6
The categories of this paper are: astro-ph
9
The categories of this paper are: nlin
18
The categories of this paper are: econ
10
The categories of this paper are: q-bio
3
The categories of this paper are: physics
30
The categories of this paper are: q-alg