An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries
Polack, É.; Mikhalev, A.; Dusson, G.; Stamm, Benjamin; Lipparini, F. (Corresponding author)
London : Taylor & Francis (2020)
Contribution to a book, Journal Article
In: Molecular physics
Volume: 18
Issue: 19/20
Page(s)/Article-Nr.: e1779834
Institutions
- Department of Mathematics [110000]
- Mathematics, particularly Computational Mathematics Teaching and Research Area [115120]
Identifier
- DOI: 10.1080/00268976.2020.1779834
- RWTH PUBLICATIONS: RWTH-2020-08475