Degeneracy in Density Functional Theory: Topology in v- and n-Space
C. A. Ullrich, W. Kohn
Abstract
This paper clarifies the topology of the mapping between v- and n-space in fermionic systems. Density manifolds corresponding to degeneracies g=1 and g>1 are shown to have the same mathematical measure: every density near a g-ensemble-v-representable (g-VR) n(r) is also g-VR (except ``boundary densities'' of lower measure). The role of symmetry and the connection between T=0 and T=0+ are discussed. A lattice model and the Be-series are used as illustrations.
Create a lesson
Related papers
Hydrogen sublattice in LaH12: structural stability and possible ordering motifs
Khasan Akhmadiev, Di Zhou, Viktor V. Struzhkin et al.
Complex Martensitic Microstructures in Ti76 Nb22 Al2
John M. Ball, Francesco Della Porta, Tomonari Inamura
Strain control of magneto-optical properties of ultra-thin Ni-Mn-Ga films grown by magnetron sputtering
M. Makeš, P. Veřtát, M. Rameš et al.
An All-Atom Model of the Resorcinol-Formaldehyde Aerogel Skeleton from DFT and Molecular Dynamics: Validation and Iron Incorporation
Shoeb Athar, Jérémy Guazzagaloppa, Philippe Jund
Quantitatively Probing the Tilt Angle Failures in 4D-STEM Polarisation Analysis
Fintan G. Hardy, Noah Schnitzer, Mariana Palos et al.
Single-crystal X-ray diffraction of BC8 carbon near terapascal pressures
Liang Sun, Bo Chen, Zhiyu He et al.