6533b830fe1ef96bd129671b
RESEARCH PRODUCT
Multicomponent density-functional theory for electrons and nuclei
Thomas KreibichE. K. U. GrossRobert Van Leeuwensubject
PhysicsCondensed Matter - Materials ScienceElectron density010304 chemical physicsOrbital-free density functional theoryNuclear TheoryMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciencesElectronTime-dependent density functional theory01 natural sciences7. Clean energyMolecular physicsAtomic and Molecular Physics and OpticsHybrid functionalQuantum mechanics0103 physical sciencesPhysics::Atomic and Molecular ClustersDensity functional theoryPhysics::Chemical PhysicsLocal-density approximation010306 general physicsElectronic densitydescription
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which our theory is formulated are the nuclear N-body density and the electron density expressed in coordinates referring to the nuclear framework. For these two densities coupled Kohn-Sham equations are derived and the electron-nuclear correlation functional is analyzed in detail. The formalism is tested on the hydrogen molecule $H_2$ and its positive ion $H_2^+$ using several approximations for the electron-nuclear correlation functional.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-09-27 | Physical Review A |