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Reformulationofdensityfunctionaltheoryfor N-representable densities andtheresolutionofthe v-representabilityproblem...

by A. Gonis, X.-g. Zhang, Markus Daene, George M Stocks, Don Nicholson
Publication Type
Journal
Journal Name
Journal of Physics and Chemistry of Solids
Publication Date
Page Numbers
23 to 31
Volume
89

Density functionaltheoryforthecaseofgeneral, N-representabledensitiesisreformulatedintermsof
density functionalderivativesofexpectationvaluesofoperatorsevaluatedwithwavefunctionsleading
to adensity,makingnoreferencetotheconceptofpotential.Thedevelopmentsprovideproofofex-
istence ofamathematicalprocedurethatdetermineswhetheradensityis v-representableandinthe
case ofanaffirmativeanswerdeterminesthepotential(withinanadditiveconstant)asaderivativewith
respect tothedensityofaconstrainedsearchfunctional.Italsoestablishestheexistenceofanenergy
functional ofthedensitythat,for v-representabledensities,assumesitsminimumvalueatthedensity
describing thegroundstateofaninteractingmany-particlesystem.ThetheoremsofHohenbergand
Kohnemergeasspecialcasesoftheformalism.Numericalresultsforone-dimensionalnon-interacting
systemsillustratetheformalism.Somedirectformalandpracticalimplicationsofthepresentre-
formulation ofDFTarealsodiscussed.