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- W2078111838 abstract "The electron density ρ(r) in the ground state of a crystal can, in principle, be determined by measuring the x-ray intensities at the Bragg reflections.The work presented here has two aims:(1)To propose a method to determine a fundamental one-body potential V(r) solely from a knowledge of the measured charge density ρ(r).(2)To present new results for corrections to Dirac-Slater exchange theory, solely as functionals of the electron density ρ(r).The methods use the density matrix perturbation theory of March and Murray, recasting this into an approximate form suggested by gradient expansions in the density. Contact is made with the work of Herman and his coworkers, who propose a correction to the Dirac-Slater exchange energy of the form . Our work suggests that a term In ρ is also present, though its magnitude is probably small compared with the term proposed by Herman and coworkers [1]." @default.
- W2078111838 created "2016-06-24" @default.
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- W2078111838 date "2009-06-18" @default.
- W2078111838 modified "2023-09-25" @default.
- W2078111838 title "One-body potentials including electron interactions, and electron densities in crystals" @default.
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- W2078111838 doi "https://doi.org/10.1002/qua.560050704" @default.
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