Abstract
A method for calculating the electronic structure of crystals in the basis of the pseudoatomic functions is extended to calculations of forces acting on atoms and macroscopic stresses. A number of covalent and ionic bonds are calculated.
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Gordienko, A.B., Poplavnoi, A.S. Calculations of Nuclear Forces and Macroscopic Stresses in Crystals. Russian Physics Journal 44, 383–390 (2001). https://doi.org/10.1023/A:1011944312255
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DOI: https://doi.org/10.1023/A:1011944312255