Comparison of the incremental and hierarchical methods for crystalline neon

We present a critical comparison of the incremental and hierarchical methods for the evaluation of the static cohesive energy of crystalline neon. Both of these schemes make it possible to apply the methods of molecular electronic structure theory to crystalline solids, offering a systematically imp...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2010-02, Vol.22 (7), p.074201-074201
Main Authors: Nolan, S J, Bygrave, P J, Allan, N L, Manby, F R
Format: Article
Language:English
Subjects:
Analogies
Cohesion
Condensed matter
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Crystal binding
cohesive energy
Crystal structure
Crystalline state (including molecular motions in solids)
Crystallization
Density functional theory
Electron states
Error analysis
Exact sciences and technology
Mathematical Computing
Methods of electronic structure calculations
Models, Molecular
Molecular Structure
Neon
Neon - chemistry
Physics
Structure of solids and liquids
crystallography
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Summary:We present a critical comparison of the incremental and hierarchical methods for the evaluation of the static cohesive energy of crystalline neon. Both of these schemes make it possible to apply the methods of molecular electronic structure theory to crystalline solids, offering a systematically improvable alternative to density functional theory. Results from both methods are compared with previous theoretical and experimental studies of solid neon and potential sources of error are discussed. We explore the similarities of the two methods and demonstrate how they may be used in tandem to study crystalline solids.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/22/7/074201