Berlin 2012 – wissenschaftliches Programm
O 73: Focussed session: Frontiers of electronic structure theory: Strong correlations from first principles V (jointly with TT)
O 73.5: Vortrag
Donnerstag, 29. März 2012, 17:15–17:30, HE 101
Kinetic-energy Functional of Interacting Electrons: Numerical Procedure and Its Statistical Interpretation — •Luca M. Ghiringhelli1 and Luigi Delle Site2 — 1Fritz Haber Institute, D-14195, Berlin — 2Institute for Mathematics, Freie Universität, Berlin
We introduce a numerical procedure, based on the extension of the Levy-Lieb constrained search principle and Monte Carlo sampling of electron configurations in space, for the derivation of the kinetic-energy functional for interacting particles. We consider a quasi-uniform gas of interacting electrons, for which spin statistics play a crucial role, and we show that when the fermionic character of the electrons is included via a statistical–spin approach, our procedure leads to correlation terms, that have the form of the Shannon entropy and the resulting kinetic-energy functional does satisfy the Lieb-Thirring inequality. By mapping the quantum problem onto a classical one, a statistical interpretation of the results is obtained that clarifies the possible physical meaning of the calculated quantity.