Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations

Xavier Gonze

Research output: Contribution to journalArticlepeer-review

229 Citations (Scopus)

Abstract

The determination of the total energy within density-functional theory can be formulated as a minimization problem in a space of trial self-consistent potentials. In order to apply a conjugate-gradient algorithm to this problem, a formula for the computation of the gradient of the energy with respect to the self-consistent potential is proposed. The second derivative of the energy with respect to potential changes is also analyzed, in order to obtain an efficient preconditioning operator. The wave functions do not appear explicitly in this approach, so that order-N algorithms could take advantage of it. The results of preliminary tests are reported.

Original languageEnglish
Pages (from-to)4383-4386
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume54
Issue number7
DOIs
Publication statusPublished - 1996
Externally publishedYes

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