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A generalization of the virial theorem is presented for all components of the average stress tensor of arbitrary systems of interacting particles. Explicit expressions are given for local-density-functional calculations and the method is tested by ab initio pseudopotential calculations on silicon. Accurate determinations are made of lattice constant, bulk moduli, second-, third-, and fourth-order elastic constants, and the internal strain parameter. Agreement with experiment is very good, except for.
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Nielsen et al. (Mon,) studied this question.
www.synapsesocial.com/papers/69d7579fb54ccf0cfef30eb0 — DOI: https://doi.org/10.1103/physrevlett.50.697
O. H. Nielsen
Richard M. Martin
Physical Review Letters
Palo Alto Research Center
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