Title




Relation between singleparticle kinetic energy and exchange energy in DFT for the inhomogeneous electron liquid in the Be atom


Author






Abstract




n a recent study, the authors have used the semi empirical finetuned HartreeFock groundstate electron density n(r) of Cordero et al. [Phys. Rev. A 75, 052502 (2007)] for the Be atom to calculate the phase θ(r) from a nonlinear pendulumlike equation. Since the density amplitude n(r)1/2 plus θ(r) determine, in turn, the idempotent Dirac density matrix γ(r, r'), we use n(r) and θ(r) first of all to calculate the exchange energy density eX(r) of the density functional theory (DFT). This enables us to obtain the Slater (Sl) approximation GPCH_A_429748_O_XML_IMAGES\GPCH_A_429748_O_ILM0001.gif to the exchangeonly potential. A comparison can then be made, by integrating the earlier predicted exchangecorrelation force ∂VXC (r)/∂r, of VXC (r) with GPCH_A_429748_O_XML_IMAGES\GPCH_A_429748_O_ILM0002.gif. Relationship to the Becke semiempirical density gradient approximation for exchange is also established. Some brief discussion of the PerdewBurkeErnzerhof density functional is added. 


Language




English


Source (journal)




Physics and chemistry of liquids.  London


Publication




London
:
2010


ISSN




00319104


DOI




10.1080/00319100903295743


Volume/pages




48
:2
(2010)
, p. 272278


ISI




000277647300009


Full text (Publisher's DOI)





