February 2016

Journal

Reformulationofdensityfunctionaltheoryfor N-representable densities andtheresolutionofthe v-representabilityproblem

By:
Gonis, A.; Zhang, X.-G.; Daene, Markus; Stocks, George M; Nicholson, Don
Journal Name:
Journal of Physics and Chemistry of Solids
Page Number:
23-31
Volume:
89
Issue Number:
n/a
Publication Date:
February 2016
View DOI Listing:
https://doi.org/10.1016/j.jpcs.2015.10.006

Abstract

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.