Quasiharmonic free energy and derivatives for three-body interactions

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 1, 1999, Pages 353-363

  Taylor, M B ^a   Allan, N L ^a   Bruno, J A O ^a   Barrera, G D ^b  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000969715     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.353     Document Type: Article

References (32)

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9. At very low temperatures summation over large numbers of wave vectors in the Brillouin zone is required, and this can become the most computationally expensive part of the calculation.
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14. For calculations of the properties of silicates in the static limit, see e.g., G V. Lewis and C R A. Catlow, J. Phys. C18, 1149 (1985);
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31. In our earlier work (Refs. 1 and 11) we were not sufficiently careful in making this distinction, which, though pointed out in Ref. 27, was not made in Refs. 1 and 11. The systems studied in these earlier papers were of high symmetry and the numerical errors arising were negligible.
32. The code is intended to be available for use by other groups; academic users interested in obtaining a copy should contact N. L. Allan. Further information may also be found at http://dougal.chm.bris.ac.uk/programs/shell/