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Optimal decoupling of positive- and negative-energy orbitals in relativistic electronic structure calculations beyond Hartree–Fock

✍ Scribed by Carlos F. Bunge; Rocio Jáuregui; Eugenio Ley-Koo

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 301 KB
Volume: 70
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)70:4/5<805::aid-qua27>3.0.co;2-z

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✦ Synopsis

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Variational incorporation of negative-en

Variational incorporation of negative-energy orbitals in relativistic electronic structure calculations

✍ Carlos F. Bunge; Eugenio Ley-Koo; Rocio Jáuregui 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 210 KB

Significant effects of negative-energy orbitals in molecules with light atoms have recently been observed in calculations by perturbation theory from wave functions expressed in terms of positive-energy orbitals. We give a detailed discussion of how to incorporate, through a rigorous variational the