Unconstrained energy functionals for electronic structure calculations

Citation
Bg. Pfrommer et al., Unconstrained energy functionals for electronic structure calculations, J COMPUT PH, 150(1), 1999, pp. 287-298
Citations number
22
Categorie Soggetti
Physics
Journal title
JOURNAL OF COMPUTATIONAL PHYSICS
ISSN journal
00219991 → ACNP
Volume
150
Issue
1
Year of publication
1999
Pages
287 - 298
Database
ISI
SICI code
0021-9991(19990320)150:1<287:UEFFES>2.0.ZU;2-8
Abstract
The performance of conjugate gradient schemes for minimizing unconstrained energy functionals in the context of condensed matter electronic structure density functional calculations is studied. The unconstrained functionals a llow a straightforward application of conjugate gradients by removing the e xplicit orthonormality constraints on the quantum-mechanical wave functions . However, the removal of the constraints can lead to slow convergence, in particular when preconditioning is used. The convergence properties of two previously suggested energy functionals are analyzed, and a new functional is proposed, which unifies some of the advantages of the other functionals. A numerical example derived from a diamond crystal confirms the analysis. (C) 1999 Academic Press.