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A bird's-eye view of density-functional theory
- K. Capelle
- 20 November 2002
This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of Sao Paulo at Sao Carlos, Brazil, and at the VIII'th Summer School on… Expand
Density functionals not based on the electron gas: local-density approximation for a Luttinger liquid.
- N. A. Lima, M. F. Silva, L. N. Oliveira, K. Capelle
- Physics, Medicine
- Physical review letters
- 22 December 2001
By shifting the reference system for the local-density approximation (LDA) from the electron gas to other model systems, one obtains a new class of density functionals, which by design account for… Expand
Density functionals and model Hamiltonians: Pillars of many-particle physics
Abstract Density-functional theory (DFT) and model Hamiltonians are conceptually distinct approaches to the many-particle problem, which can be developed and applied independently. In practice,… Expand
Nonuniqueness and derivative discontinuities in density-functional theories for current-carrying and superconducting systems
Current-carrying and superconducting systems can be treated within density-functional theory if suitable additional density variables (the current density and the superconducting order parameter,… Expand
How tight is the Lieb-Oxford bound?
A survey of available exact or near-exact data on xc energies of atoms, ions, molecules, solids, and some model Hamiltonians finds all physically realistic density distributions investigated are consistent with the tighter limit C<or=1.68. Expand
Bethe ansatz density-functional theory of ultracold repulsive fermions in one-dimensional optical lattices
We present an extensive numerical study of the ground-state properties of confined repulsively interacting fermions in one-dimensional optical lattices. Detailed predictions for the atom-density… Expand
On the detection of ultra high energy neutrinos with the Auger observatory
Abstract We show that the Auger Air Shower Array has the potential to detect neutrinos of energies in the 1019 eV range through horizontal air showers. Assuming some simple conservative trigger… Expand
Quantum mechanics in metric space: wave functions and their densities.
It is shown that a suitable metric stratifies Fock space into concentric spheres on which maximum and minimum distances between states can be defined and geometrically interpreted. Expand
Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: implementation via local hybrids and thermochemical assessment.
- R. Haunschild, M. Odashima, G. Scuseria, J. P. Perdew, K. Capelle
- Chemistry, Medicine
- The Journal of chemical physics
- 9 May 2012
OC-lh correlation with exact exchange yields rather accurate energy barriers for chemical reactions, and the importance of near-self-consistency for fully nonlocal functionals is discussed. Expand
Spin currents and spin dynamics in time-dependent density-functional theory.
The equation of motion for the spin degrees of freedom within time-dependent spin-density-functional theory (TD-SDFT) is derived and a prescription for obtaining many-body corrections to the single-particle spin currents from the Kohn-Sham equation is obtained. Expand