Inhomogeneous Electron Gas

by: P Hohenberg, W Kohn

Physical Review, Vol. 136, No. 3B. (November 1964), pp. B864-B871.

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Abstract

This paper deals with the ground state of an interacting electron gas in an external potential v (r). It is proved that there exists a universal functional of the density; F [ n (r)]; independent of v (r); such that the expression E ≡∫ v (r) n (r) d r+ F [ n (r)] has as its minimum value the correct ground-state energy associated with v (r). The functional F [ n (r)] is then discussed for two situations: (1) n (r)= n 0 + n ̃(r); n ̃ / n 0 ≪1; and (2) n (r)=ϕ(r / r 0 ) with ϕ arbitrary and r 0 →∞. In both cases F can be expressed entirely in terms of the correlation energy and linear and higher order electronic polarizabilities of a uniform electron gas. This approach also sheds some light on generalized Thomas-Fermi methods and their limitations. Some new extensions of these methods are presented.

@article{HohenbergKohn1964, abstract = {This paper deals with the ground state of an interacting electron gas in an external potential v (r). It is proved that there exists a universal functional of the density; F [ n (r)]; independent of v (r); such that the expression E ≡∫ v (r) n (r) d r+ F [ n (r)] has as its minimum value the correct ground-state energy associated with v (r). The functional F [ n (r)] is then discussed for two situations: (1) n (r)= n 0 + n ̃(r); n ̃ / n 0 ≪1; and (2) n (r)=ϕ(r / r 0 ) with ϕ arbitrary and r 0 →∞. In both cases F can be expressed entirely in terms of the correlation energy and linear and higher order electronic polarizabilities of a uniform electron gas. This approach also sheds some light on generalized Thomas-Fermi methods and their limitations. Some new extensions of these methods are presented.}, author = {Hohenberg, P. and Kohn, W. }, citeulike-article-id = {1693077}, doi = {http://dx.doi.org/10.1103/PhysRev.136.B864}, journal = {Physical Review}, keywords = {ab-initio, computational-chemistry, dft, thesis2008}, month = {November}, number = {3B}, pages = {B864--B871}, posted-at = {2008-07-11 22:32:39}, priority = {0}, publisher = {American Physical Society}, title = {Inhomogeneous Electron Gas}, url = {http://dx.doi.org/10.1103/PhysRev.136.B864}, volume = {136}, year = {1964} }

RIS record

TY - JOUR ID - HohenbergKohn1964 L3 - citeulike-article-id:1693077 TI - Inhomogeneous Electron Gas JF - Physical Review VL - 136 IS - 3B SP - B864 EP - B871 PB - American Physical Society N2 - This paper deals with the ground state of an interacting electron gas in an external potential v (r). It is proved that there exists a universal functional of the density; F [ n (r)]; independent of v (r); such that the expression E ≡∫ v (r) n (r) d r+ F [ n (r)] has as its minimum value the correct ground-state energy associated with v (r). The functional F [ n (r)] is then discussed for two situations: (1) n (r)= n 0 + n ̃(r); n ̃ / n 0 ≪1; and (2) n (r)=ϕ(r / r 0 ) with ϕ arbitrary and r 0 →∞. In both cases F can be expressed entirely in terms of the correlation energy and linear and higher order electronic polarizabilities of a uniform electron gas. This approach also sheds some light on generalized Thomas-Fermi methods and their limitations. Some new extensions of these methods are presented. KW - ab-initio KW - computational-chemistry KW - dft KW - thesis2008 AU - Hohenberg, P AU - Kohn, W PY - 1964/11// UR - http://dx.doi.org/10.1103/PhysRev.136.B864 ER -

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