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Use of the chemical potential to improve energies from approximate wave functions

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Summary

An equation derived from density functional theory is used to improve energies calculated from approximate wave functions. The examples used are perturbed particle in a box and harmonic oscillators. The equation depends on the constancy of the chemical potential in these systems. The results are quite promising.

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Pearson, R.G. Use of the chemical potential to improve energies from approximate wave functions. Theoret. Chim. Acta 78, 281–285 (1991). https://doi.org/10.1007/BF01112851

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Key words

  • Chemical potential
  • Density functional theory
  • Hardness
  • Local energy
  • Variance