Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2011

Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation

Anthony Scemama
Michel Caffarel

Résumé

We present a modified definition of the Electron Pair Localization Function (EPLF), initially defined within the framework of quantum Monte Carlo approaches [Scemama, A.; Caffarel, M.; Chaquin, P. J. Chem. Phys. 2004, 121, 1725] to be used in Density Functional Theories (DFT) and ab initio wave-function-based methods. This modified version of the EPLF--while keeping the same physical and chemical contents--is built to be analytically computable with standard wave functions or Kohn−Sham representations. It is illustrated that the EPLF defines a simple and powerful tool for chemical interpretation via selected applications including atomic and molecular closed-shell systems, σ and π bonds, radical and singlet open-shell systems, and molecules having a strong multiconfigurational character. Some applications of the EPLF are presented at various levels of theory and compared to Becke and Edgecombe's Electron Localization Function (ELF). Our open-source parallel software implementation of the EPLF opens the possibility of its use by a large community of chemists interested in the chemical interpretation of complex electronic structures.
Fichier principal
Vignette du fichier
eplf.pdf (2.94 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-00874618 , version 1 (31-01-2020)

Identifiants

Citer

Anthony Scemama, Michel Caffarel, Robin Chaudret, Jean-Philip Piquemal. Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation. Journal of Chemical Theory and Computation, 2011, 7 (3), pp.618-624. ⟨10.1021/ct1005938⟩. ⟨hal-00874618⟩
121 Consultations
341 Téléchargements

Altmetric

Partager

Gmail Mastodon Facebook X LinkedIn More