Drachmanization revisited

The key features of the Hiller-Sucher-Feinberg (HSF) and Drachman formalisms designed to improve the accuracy of expectation values of singular or strongly local operators computed with approximate wavefunctions are elucidated. A new functional for the one-electron density that generalizes the original identity available from the latter formalism is derived. Equivalent formulations of this functional and its counterpart for the electron-electron repulsion energy that exhibit manifest dependence on the accuracy of the underlying wavefunction are also presented. The drachmanized one-electron and intracule densities are rigorously proven to be both normalizable (albeit with incorrect normalizations in general) and cusped (albeit imperfectly in general) even when computed from cuspless approximate wavefunctions. The relative advantages of the HSF and Drachman formalisms are discussed in detail, and their limitations are delineated. The necessity of further research on alternative approaches, such as the recently introduced "plain capping" functional and the integral transformation method, is pointed out.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-07-21
DOI
https://doi.org/10.1063/5.0273068
Citations
1
Primary Topic
Cold Atom Physics and Bose-Einstein Condensates
Type
article
Field-Weighted Citation Impact
1.25

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article

Drachmanization revisited

Jerzy Ciosłowski
1 citations
The Journal of Chemical Physics
Cold Atom Physics and Bose-Einstein Condensates
1.25
article

Drachmanization revisited

Jerzy Ciosłowski
article en
1 citations

Abstract

The key features of the Hiller-Sucher-Feinberg (HSF) and Drachman formalisms designed to improve the accuracy of expectation values of singular or strongly local operators computed with approximate wavefunctions are elucidated. A new functional for the one-electron density that generalizes the original identity available from the latter formalism is derived. Equivalent formulations of this functional and its counterpart for the electron-electron repulsion energy that exhibit manifest dependence on the accuracy of the underlying wavefunction are also presented. The drachmanized one-electron and intracule densities are rigorously proven to be both normalizable (albeit with incorrect normalizations in general) and cusped (albeit imperfectly in general) even when computed from cuspless approximate wavefunctions. The relative advantages of the HSF and Drachman formalisms are discussed in detail, and their limitations are delineated. The necessity of further research on alternative approaches, such as the recently introduced "plain capping" functional and the integral transformation method, is pointed out.

The Journal of Chemical PhysicsVol. 163(3)
University of Szczecin (PL), Max Planck Institute for the Physics of Complex Systems (DE)
Max-Planck-Institut für Physik Komplexer Systeme
Openalex Percentile: Top 19%
Cold Atom Physics and Bose-Einstein Condensates
1.25
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