6533b853fe1ef96bd12acc0c
RESEARCH PRODUCT
Stark ionization of atoms and molecules within density functional resonance theory
Adam WassermanAngel RubioUmberto De GiovanniniDaniel L. WhitenackAsk Hjorth Larsensubject
TunnelingFOS: Physical sciences02 engineering and technology01 natural sciences7. Clean energySettore FIS/03 - Fisica Della MateriaOpen quantum systemsComplex scalingPhysics - Chemical PhysicsIonizationElectric field0103 physical sciencesExcitationsPhysics::Atomic and Molecular ClustersMoleculeGeneral Materials SciencePhysical and Theoretical ChemistryPhysics::Chemical Physics010306 general physicsWave functionScalingSpectroscopyPhysicsChemical Physics (physics.chem-ph)Condensed Matter - Materials ScienceLasersAtoms in moleculesMaterials Science (cond-mat.mtrl-sci)021001 nanoscience & nanotechnologyResonancesDensity functional theoryLocal-density approximationAtomic physics0210 nano-technologydescription
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn–Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of resonances are calculated self-consistently in terms of complex densities, potentials, and wave functions using adapted versions of the known algorithms from DFT. We illustrate this new formalism by calculating ionization rates using the complex-scaled local density approximation and exact exchange. We consider a variety of atoms (H, He, Li, and Be) as well as the H2 molecule. Extensions are briefly discussed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-09-11 | Journal of Physical Chemistry Letters |