Physical Review Letters · 1989 · 87 citations · 27 references
Natural SciencesChemistryPhysicsCondensed Matter PhysicsCrystal StructureQuantum MechanicsElectron CorrelationElectronic StructureElectronic Structure Of SolidsMolecular Orbital TheoryMolecular Quantum MechanicsMolecular SymmetryCoulomb InteractionElectron Correlation EffectsElectronic CorrelationsElectronic Structure AnalysisElectronic Structure Of MoleculesElectronic Structure TheoryGround State PropertiesLocal Density Approximation
It is shown formally that the Peierls expression is inadequate for studying the instabilities of a physically realizable one-dimensional chain of atoms, due to the long-range nature of the Coulomb interaction. Detailed total-energy studies of trans-polyacetylene, for both suggested crystal structures (P${2}_{1}$/n,P${2}_{1}$/a) and for the one-dimensional chain, establish that no appreciable total-energy minimum occurs for nonzero dimerization amplitude within the local-density approximation. The measured dimerization is discussed within the context of recent models of electron correlation.
27