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Quantum mechanical force calculations in solids: The phonon spectrum of Si

✍ Scribed by J. Ihm; M.T. Yin; Marvin L. Cohen


Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
246 KB
Volume
37
Category
Article
ISSN
0038-1098

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## Abstract We report on an implementation of quantum mechanical density functional calculations carried out in a dielectric medium. The dielectric medium is introduced by integrating the solution of the Poisson‐Boltzmann equations into the density functional calculation. The calculations are carri