• English
    • Norsk
  • English 
    • English
    • Norsk
  • Administration
View Item 
  •   Home
  • Øvrige samlinger
  • Høstingsarkiver
  • CRIStin høstingsarkiv
  • View Item
  •   Home
  • Øvrige samlinger
  • Høstingsarkiver
  • CRIStin høstingsarkiv
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Generalized Kohn-Sham iteration on Banach spaces

Laestadius, Andre; Penz, Markus; Tellgren, Erik; Ruggenthaler, Michael; Kvaal, Simen; Helgaker, Trygve
Journal article; AcceptedVersion; Peer reviewed
View/Open
MYreg_JCP_article_ver11-revision-2.pdf (366.8Kb)
Year
2018
Permanent link
http://urn.nb.no/URN:NBN:no-74241

CRIStin
1640679

Metadata
Show metadata
Appears in the following Collection
  • Kjemisk institutt [1111]
  • CRIStin høstingsarkiv [22491]
Original version
Journal of Chemical Physics. 2018, 149 (16), DOI: https://doi.org/10.1063/1.5037790
Abstract
A detailed account of the Kohn–Sham (KS) algorithm from quantum chemistry, formulated rigorously in the very general setting of convex analysis on Banach spaces, is given here. Starting from a Levy–Lieb-type functional, its convex and lower semi-continuous extension is regularized to obtain differentiability. This extra layer allows us to rigorously introduce, in contrast to the common unregularized approach, a well-defined KS iteration scheme. Convergence in a weak sense is then proven. This generalized formulation is applicable to a wide range of different density-functional theories and possibly even to models outside of quantum mechanics.
 
164103
 
Responsible for this website 
University of Oslo Library


Contact Us 
duo-hjelp@ub.uio.no


Privacy policy
 

 

For students / employeesSubmit master thesisAccess to restricted material

Browse

All of DUOCommunities & CollectionsBy Issue DateAuthorsTitlesThis CollectionBy Issue DateAuthorsTitles

For library staff

Login
RSS Feeds
 
Responsible for this website 
University of Oslo Library


Contact Us 
duo-hjelp@ub.uio.no


Privacy policy