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Atomization Energy Calculations in 13-Atom Alkali Metal Clusters: Is There an Appropriate Exchange-Correlation

Wagner F D Angelotti1, Lucila C Z Angelotti2, Roberto L A Haiduke3

  • 1Instituto de Ciências Tecnológicas e Exatas, Departamento de Matemática Aplicada, Universidade Federal do Triângulo Mineiro, Uberaba, Brazil.

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|July 21, 2025
PubMed
Summary

Accurate atomization energies for alkali metal clusters require careful selection of density functional theory (DFT) exchange-correlation functionals. The study highlights the importance of correlation functionals and dispersion corrections for reliable DFT calculations.

Keywords:
alkali metalatomization energyclusterselectron correlationexchange‐correlation functional

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Density Functional Theory (DFT) is a popular method for electronic structure calculations.
  • The accuracy of DFT is sensitive to the chosen exchange-correlation (XC) functional.
  • Alkali metal clusters are model systems for studying electronic properties.

Purpose of the Study:

  • To evaluate various XC functionals for calculating atomization energies in alkali metal clusters.
  • To compare DFT results with high-accuracy Diffusion Monte Carlo (DMC) data.
  • To identify reliable XC functionals and corrections for these systems.

Main Methods:

  • Calculations of atomization energies for 13-atom alkali metal clusters (X13 and YX12).
  • Evaluation of multiple exchange-correlation functionals.
  • Comparison with fixed-node Diffusion Monte Carlo (DMC) reference data.

Main Results:

  • The choice of correlation functional significantly impacts accuracy.
  • Empirical dispersion corrections (e.g., D3-BJ) are crucial for these systems.
  • PBE and PBE0 functionals with D3-BJ dispersion showed high reliability.

Conclusions:

  • Accurate atomization energies for alkali metal clusters necessitate careful functional selection in DFT.
  • Correlation functionals and dispersion corrections are key to improving DFT accuracy.
  • PBE/PBE0 with D3-BJ dispersion offer a reliable approach for these calculations.