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Related Experiment Video

Updated: May 8, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Density functional theory for comprehensive orbital energy calculations.

Ayako Nakata¹, Takao Tsuneda

¹National Institute of Materials Science and Technology, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan.

The Journal of Chemical Physics

|August 17, 2013

Summary

Long-range corrected density functional theory (LC-DFT) underestimates core orbital energies due to self-interaction error. Combining LC-DFT with pseudospectral regional self-interaction correction (PR-SIC) accurately calculates these energies.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Long-range corrected (LC) density functional theory (DFT) accurately predicts highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies for many systems.
However, LC-DFT underestimates core 1s orbital energies and the HOMO energies of hydrogen and rare gas atoms.

Purpose of the Study:

To identify the cause of underestimation in core 1s and specific HOMO energies within LC-DFT.
To improve the accuracy of orbital energy calculations for these atomic systems.

Main Methods:

Application of pseudospectral regional (PR) self-interaction correction (SIC) to LC-DFT calculations.
Analysis of fractional occupation dependencies of total electronic and orbital energies.

Main Results:

PR-SIC significantly improved the accuracy of underestimated core 1s and specific HOMO energies in LC-DFT.
LC-DFT with PR-SIC maintained or enhanced the accuracy of valence HOMO and LUMO energies.
Self-interaction error in exchange functionals was identified as the cause of underestimation.

Conclusions:

The self-interaction error in exchange functionals is responsible for underestimating core 1s and specific HOMO energies in LC-DFT.
Combining LC-DFT with PR-SIC provides accurate core orbital energy calculations.
PR-SIC is a viable method for enhancing the accuracy of LC-DFT for specific atomic systems.