Physics – Quantum Physics
Scientific paper
2011-06-20
Phys. Rev. Lett. 107, 163002 (2011)
Physics
Quantum Physics
5 pages, 4 figures
Scientific paper
10.1103/PhysRevLett.107.163002
Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable anions. In this formalism, the exact energy and lifetime of the lowest-energy resonance of unbound systems is encoded into a complex "density" that can be obtained via complex-coordinate scaling. This complex density is used as the primary variable in a DFRT calculation just as the ground-state density would be used as the primary variable in DFT. As in DFT, there exists a mapping of the N-electron interacting system to a Kohn-Sham system of N non-interacting particles in DFRT. This mapping facilitates self consistent calculations with an initial guess for the complex density, as illustrated with an exactly-solvable model system. Whereas DFRT yields in principle the exact resonance energy and lifetime of the interacting system, we find that neglecting the complex-correlation contribution leads to errors of similar magnitude to those of standard scattering close-coupling calculations under the bound-state approximation.
Wasserman Arthur
Whitenack Daniel L.
No associations
LandOfFree
Density Functional Resonance Theory of Unbound Electronic Systems does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Density Functional Resonance Theory of Unbound Electronic Systems, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Density Functional Resonance Theory of Unbound Electronic Systems will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-255577