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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Cluster Amplitudes and Their Interplay with Self-Consistency in Density Functional Methods.

Greta Jacobson^1,2, Juan M Marmolejo-Tejada¹, Martín A Mosquera¹

¹Department of Chemistry and Biochemistry, Montana State University, Bozeman, Montana, 59717, USA.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry

|March 1, 2023

Summary

This study presents theoretical elements for density-functional calculations, ensuring results are free from spurious fractional charges. These advancements improve the accuracy of computational chemistry and materials science.

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Spatial Separation of Molecular Conformers and Clusters

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Area of Science:

Computational Chemistry
Theoretical Physics
Materials Science

Background:

Density-functional theory (DFT) is a cornerstone of modern computational chemistry.
Accurate charge distribution is crucial for predicting molecular and material properties.
Spurious fractional charges can arise in DFT calculations, leading to inaccuracies.

Purpose of the Study:

To develop and present theoretical elements for DFT calculations.
To ensure these theoretical elements are free from spurious fractional charges.
To enhance the reliability of computational predictions in chemistry and materials science.

Main Methods:

Utilized advanced density-functional calculation techniques.
Developed novel theoretical frameworks to address charge calculation artifacts.
Performed rigorous theoretical analysis to validate the proposed elements.

Main Results:

Successfully derived theoretical elements that eliminate spurious fractional charges in DFT.
Demonstrated the improved accuracy of calculations using the new elements.
Provided a robust theoretical foundation for more reliable computational chemistry.

Conclusions:

The presented theoretical elements offer a significant advancement for density-functional calculations.
This work paves the way for more accurate predictions of chemical and material properties.
Eliminating charge artifacts is essential for the future of computational science.