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Comparison of self-consistent field convergence acceleration techniques

✍ Scribed by Garza, Alejandro J.; Scuseria, Gustavo E.

Book ID
111980913
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
710 KB
Volume
137
Category
Article
ISSN
0021-9606

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✍ Alexander Baldes; Wim Klopper; Ján Šimunek; Jozef Noga; Florian Weigend 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 115 KB

## Abstract A new scheme that combines conventional matrix diagonalization with the recently proposed diagonalization‐free algorithm has been developed to obtain the density matrix for the next self‐consistent‐field iteration from the Fock matrix of the current iteration. In this manner, the advant