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Quantum Chemistry Quantum Simulation

Importance of complex orbitals in calculating the self-interaction-corrected ground state of atoms

arXiv
Authors: Simon Klüpfel, Peter Klüpfel, Hannes Jonsson

Year

2013

Paper ID

33026

Status

Preprint

Abstract Read

~2 min

Abstract Words

90

Citations

N/A

Abstract

The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies consistent with ionization energies. However, when the calculation is restricted to real orbitals, application of the self-interaction correction can give significantly higher total energy and worse results, as illustrated by the case of the Perdew-Burke-Ernzerhof gradient dependent functional. This illustrates the importance of using complex orbitals for systems described by orbital density dependent energy functionals.

Why This Paper Matters

  • This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
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  • The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals.

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References & Citation Signals

[1] DOI https://doi.org/arXiv:1308.6063 [2] arXiv https://arxiv.org/abs/1308.6063 [3] Publisher https://arxiv.org/abs/1308.6063

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