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Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 10, 2010, Pages

Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface

(5) Khaliullin, Rustam Z a Eshet, Hagai a Kühne, Thomas D a,b Behler, Jörg c Parrinello, Michele a

a ETH ZURICH (Switzerland)

b HARVARD UNIVERSITY (United States)

c RUHR UNIVERSITY BOCHUM (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954915385 PISSN: 10980121 EISSN: 1550235X Source Type: Journal
DOI: 10.1103/PhysRevB.81.100103 Document Type: Article

Times cited : (132)

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- To demonstrate the accuracy of the NN potential relative to DFT, it is sufficient to calculate all properties in Table classically without ZPE correction. However, it is worth pointing out that the ZPE corrected PBE value of a0 for diamond is 3.584Å, significantly larger than the experimental lattice constant of 3.568Å
- To demonstrate the accuracy of the NN potential relative to DFT, it is sufficient to calculate all properties in Table classically without ZPE correction. However, it is worth pointing out that the ZPE corrected PBE value of a 0 for diamond is 3.584 Å, significantly larger than the experimental lattice constant of 3.568 Å.

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