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¹Department of Physics, Purdue University, 525 Northwestern Avenue, West Lafayette, Indiana 47907, USA. jnafzig@purdue.edu

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Summary

Partition density functional theory (PDFT) accurately reproduces Kohn-Sham density functional theory (KS-DFT) molecular calculations. PDFT binding energies for diatomic molecules closely match actual binding energies, validating the method.

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Area of Science:

Computational chemistry
Quantum chemistry
Materials science

Background:

Standard Kohn-Sham density functional theory (KS-DFT) provides approximate molecular calculations.
Accurate electronic structure calculations are crucial for understanding molecular properties and reactions.

Purpose of the Study:

To demonstrate that partition density functional theory (PDFT) can exactly reproduce standard KS-DFT calculations.
To validate PDFT by comparing its results with established KS-DFT methods for molecular binding.

Main Methods:

Performing self-consistent calculations on isolated molecular fragments using PDFT.
Illustrating the method with binding curves of small diatomic molecules.

Main Results:

PDFT calculations exactly reproduced approximate molecular calculations from standard KS-DFT.
Partition energies obtained via PDFT were qualitatively similar and numerically close to actual binding energies for diatomic molecules.

Conclusions:

PDFT offers an accurate alternative for molecular calculations, matching KS-DFT results.
The findings support the utility of PDFT for studying molecular binding and related properties.