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Electrons and phonons in rare gas crystals: Numerical studies of simple local density models
Author(s) -
Trickey S. B.,
Worth J. P.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120860
Subject(s) - neon , electron , ground state , phonon , atomic physics , argon , rare gas , dispersion (optics) , simple (philosophy) , physics , electron density , density functional theory , equation of state , fermi gas , condensed matter physics , chemistry , quantum mechanics , philosophy , epistemology
One‐electron, local density results for cohesive energies, T = 0°K equation of state and energy bands of the heavier rare gas crystals arc summarized. New results for Compton profiles (neon) and phonon dispersion (argon) are outlined. It is argued that these results suggest that the X α model (and similar simple local density schemes) behaves roughly as might be expected of the rigorous Hohenberg‐Kohn density functional, to wit: ground state properties are given reasonably while one‐electron excitations are not described as reliably.