TY - JOUR
T1 - Adiabatic connection and the kohn-sham variety of potential-functional theory
AU - Gross, E. K.U.
AU - Proetto, C. R.
PY - 2009/4/14
Y1 - 2009/4/14
N2 - In potential-functional theory the total electronic energy is expressed as a functional of the external potential. We discuss how approximations, T s app[v], of the noninteracting kinetic energy functional can be exploited for interacting systems. Two possibilities are discussed: (a) via an adiabatic connection formula, T s app[v0] can be used directly with the external potential v0 of the interacting system, and (b) by employing the variational principle of density functional theory, the kinetic energy functional T s app[vs] is evaluated at the Kohn-Sham potential vs, which, in turn, is determined by an iterative procedure. Advantages and disadvantages of the two approaches are discussed.
AB - In potential-functional theory the total electronic energy is expressed as a functional of the external potential. We discuss how approximations, T s app[v], of the noninteracting kinetic energy functional can be exploited for interacting systems. Two possibilities are discussed: (a) via an adiabatic connection formula, T s app[v0] can be used directly with the external potential v0 of the interacting system, and (b) by employing the variational principle of density functional theory, the kinetic energy functional T s app[vs] is evaluated at the Kohn-Sham potential vs, which, in turn, is determined by an iterative procedure. Advantages and disadvantages of the two approaches are discussed.
UR - http://www.scopus.com/inward/record.url?scp=65249121372&partnerID=8YFLogxK
U2 - 10.1021/ct9000334
DO - 10.1021/ct9000334
M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???
AN - SCOPUS:65249121372
SN - 1549-9618
VL - 5
SP - 844
EP - 849
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 4
ER -