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Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations
Abstract
Recent publications have suggested that the satisfaction of a principle we call kinetic balance can provide variational safety in Dirac calculations. The theoretical foundation for this proposal is examined, first in simple one-electron problems, and then (less rigorously) in SCF calculations. The conclusion is that finite basis calculations using kinetic balance are safe from catastrophic variational collapse, but that the ‘‘bounds’’ provided by these calculations can be in error by an amount of order 1/c4. The bounds are applicable to total SCF energies, but not to SCF orbital energies. The theory is illustrated by a series of one-electron calculations.
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Citations
Cited by
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Liu, W. (2012) · Phys. Chem. Chem. Phys. · doi:10.1039/c1cp21718f · Cited by 76
Metadata
- Authors
- Stanton, R. E., & Havriliak, S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1984-08-15
- Volume
- 81
- Issue
- 4
- Pages
- 1910-1918
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2046013326
- Cited by
- 568
- References
- 0
- FWCI
- 5.27
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations. https://app.cochat.ai/papers/10.1063/1.447865
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- Stanton, R. E., & Havriliak, S. (1984). Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations. The Journal of Chemical Physics. https://doi.org/10.1063/1.447865
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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