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]