Exchange vector potentials in current-density functional theory

Authors
Citation
Am. Lee et Nc. Handy, Exchange vector potentials in current-density functional theory, PHYS REV A, 59(1), 1999, pp. 209-222
Citations number
52
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW A
ISSN journal
1050-2947 → ACNP
Volume
59
Issue
1
Year of publication
1999
Pages
209 - 222
Database
ISI
SICI code
1050-2947(199901)59:1<209:EVPICF>2.0.ZU;2-C
Abstract
In the presence of a magnetic field, knowledge of both the density and the paramagnetic current density is required to derive a Hohenberg-Kohn theorem . The energy is written as a functional of these two variables in current-d ensity functional theory (CDFT); The properties of the exact exchange-corre lation functional are not well known in CDFT and the approximate current-de nsity functional due to Vignale, Rasolt, and Geldart is the only functional valid for perturbing fields in routine use. Recent studies using this func tional have shown that it is not a reliable predictor of molecular magnetic properties such as magnetizabilities and nuclear shielding constants. Zhao , Morrison, and Parr have shown that it is possible to construct exchange-c orrelation scaler potentials from densities for systems in the absence of a ny applied fields. By extending this technique, we have derived a quadratic ally convergent procedure to deliver numerical exchange-correlation scalar and vector potentials from densities and current densities at finite magnet ic-field strengths. We demonstrate this technique by calculating exchange v ector potentials for a number of small molecules from Hartree-Fock densitie s and current densities. We examine the relationship between the computed a nd true Kohn-Sham exchange-correlation potentials. [S1050-2947(99)03901-3].