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Erratum: Density functional theory for open-shell systems using a local-scaling transformation scheme. I. Single-density energy functional

✍ Scribed by R. L. Pavlov; J. Maruani; Ya. I. Delchev; R. McWeeny

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 81 KB
Volume: 68
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)68:1<75::aid-qua5>3.0.co;2-v

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Density functional theory for open-shell

Density functional theory for open-shell systems using a local-scaling transformation scheme. I. Single-density energy functional

✍ R. L. Pavlov; J. Maruani; Ya. I. Delchev; R. McWeeny 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 245 KB

A rigorous approach of density functional theory DFT for open-shell Ž . multifermionic systems is devised, using a local-scaling transformation LST scheme Ž . N involving a single scalar function f r . Within the orbit induced by a model wave Ž . function MWF ⌿, the total energy of space or spin de

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Erratum: Density functional theory for open-shell systems using a local-scaling transformation scheme. II. Euler-Lagrange equation for f(r) versus that for ρ(r)

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Density functional theory for open-shell

Density functional theory for open-shell systems using a local-scaling transformation scheme. II. Euler-Lagrange equation for f(r) versus that for ρ(r)

✍ R. L. Pavlov; F. E. Zakhariev; A. I. Delchev; J. Maruani 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 210 KB

Following the previous article Part I , we express the total nonrelativistic energy for spin manifolds of open-shell multielectronic systems, within an orbit N Ž . induced by a model wave function MWF ⌿ using a single local-scaling transformation Ž . Ž . LST as an exact functional of the single-par