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Self-interaction correction in water-ion clusters.

Kamal Wagle¹, Biswajit Santra¹, Puskar Bhattarai¹

¹Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.

The Journal of Chemical Physics

|March 9, 2021

Summary

This summary is machine-generated.

Self-interaction errors in density functional approximations overbind water-ion clusters. The Fermi-Löwdin orbital self-interaction correction (FLOSIC) method improves binding energy accuracy for these systems, especially with PBE.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Density functional approximations (DFAs) are crucial for studying molecular systems.
Self-interaction error (SIE) is a known limitation in DFAs, affecting accuracy.
Water-ion clusters are important model systems in chemistry and biology.

Purpose of the Study:

To investigate the impact of self-interaction errors on the binding energies of various water-ion clusters.
To evaluate the performance of the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in mitigating these errors.
To compare different density functional approximations (LSDA, PBE, SCAN) when corrected for self-interaction.

Main Methods:

Employed the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method.
Utilized local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), and SCAN meta-GGA.
Calculated binding energies for hydrogen-bonded (water-hydronium, water-hydroxide, water-halide) and non-hydrogen-bonded (water-alkali) clusters.

Main Results:

Self-interaction errors lead to overbinding in hydrogen-bonded water-ion clusters.
FLOSIC significantly reduces these errors, improving agreement with higher-level calculations.
Non-hydrogen-bonded water-alkali clusters are less affected by self-interaction errors.
Self-interaction corrected PBE (PBE-FLOSIC) showed the lowest mean unsigned error (≤50 meV/H2O) for hydrogen-bonded clusters.
The magnitude of self-interaction errors is cluster-size dependent.

Conclusions:

Self-interaction correction is vital for accurately describing binding energies in hydrogen-bonded water-ion clusters.
FLOSIC is a promising approach, but further refinements are needed to capture size-dependent variations accurately.
PBE-FLOSIC offers a good balance of accuracy and computational efficiency for these systems.