Skip to Main content Skip to Navigation
Journal articles

Introducing the ELF topological analysis in the field of quasirelativistic quantum calculations

Abstract : We present an original formulation of the electron localization function (ELF) in the field of relativistic two-component DFT calculations. Using I2 and At2 species as a test set, we show that the ELF analysis is suitable to evaluate the spin-orbit effects on the electronic structure. Beyond these examples, this approach opens up new opportunities for the bonding analysis of large molecular systems involving heavy and super-heavy elements.
Document type :
Journal articles
Complete list of metadatas

http://hal.in2p3.fr/in2p3-00758728
Contributor : Gilles Montavon <>
Submitted on : Thursday, November 29, 2012 - 11:13:57 AM
Last modification on : Wednesday, October 30, 2019 - 4:50:02 PM

Identifiers

Citation

J. Pilme, E. Renault, T. Ayed, Gilles Montavon, N. Galland. Introducing the ELF topological analysis in the field of quasirelativistic quantum calculations. Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8, pp.2985-2990. ⟨10.1021/ct300558k⟩. ⟨in2p3-00758728⟩

Share

Metrics

Record views

346