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 RG, Palke WE (1990) Int J Quant Chem 37:103–110
Parr RG, Donnelly RA, Levy M, Palke WE (1978) J Chem Phys 68:3801–3807
Parr RG, Pearson RG (1983) J Am Chem Soc 105:7512–7516
Berkowitz M, Ghosh SK, Parr RG (1985) J Am Chem Soc 107:6811–6814
Palke WE (1987) Theor Chim Acta 71:401–405
Parr RG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, New York, chap 4
Rapp D (1971) Quantum mechanics. Holt, Rinehart and Winston, New York, chap 5
Buckingham RA (1961) In: Bates DR (ed) Quantum theory, vol I. Academic Press, New York, p 94
Herzberg G (1950) Diatomic molecules. Van Nostrand, New York, p 93
Chapman S, Garrett BC, Miller WH (1976) J Chem Phys 64:502–509
Kestner N, Sinanoglu O (1962) Phys Rev 128:2687–2692
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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
- Chemical potential
- Density functional theory
- Local energy