Physical Review Letters · 1993 · 61 citations · 22 references
Natural SciencesChemistryPhysicsCondensed Matter PhysicsPhysical ChemistryQuantum MechanicsAb Initio MethodsDensity Functional TheoryElectron ConfigurationsElectronic StructureMolecular DynamicsStrongly Correlated Electron SystemsBipolaron FormationDensity Of StatesElectron DensityElectron Density DistributionsElectronic Density Of StatesQuantum Chemical ModelingQuantum Chemistry SimulationValence Electron Structure
Quantum simulation studies have been performed on metal-ammonia solutions for a wide range of concentrations using a model consisting of excess electrons in a molecular solvent. At low electron concentrations, the electron density is localized, and the electrons pair to form peanut-shaped bipolarons. At higher electron concentrations, the bipolarons exhibit a tendency to cluster. Eventually, at yet higher concentrations, the electron density becomes delocalized and spans the system indicating that the system has become metallic.
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