Dresden 2017 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 52: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - V (joint session DS, HL, MA, MM, O, TT, organized by O)

TT 52.10: Vortrag

Mittwoch, 22. März 2017, 17:15–17:30, GER 38

From the Electron Localization Function to a Coalescent-Pair Locator — •Stefano Pittalis¹, Daniele Varsano¹, Alain Delgado^2,3, and Carlo Andrea Rozzi¹ — ¹Istituto Nanoscienze, Consiglio Nazionale dellle Ricerche, Via Campi 213a, 41125 Modena, Italy — ²Department of Physics, University of Ottawa, Ottawa, ON K1N 6N5, Canada — ³Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear, Calle 30 # 502, 11300 La Habana, Cuba

The Electron Localization Function (ELF), as proposed originally by Becke and Edgecombe, uses the information on the distribution of pairs of electrons with parallel spins. The ELF has been widely adopted as a descriptor of atomic shells and covalent bonds, but it is not useful to visualize the bond in H₂ – the simplest neutral molecule in the universe. Here we propose a complementary descriptor which also works for H₂ by exploiting the information on pairs of electrons with opposite spins. Remarkably, only quantities derived from occupied single-particle orbitals are required in the calculations. If time allows, implications for developing improved approximate density functionals will also be discussed.