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Updated: Jun 3, 2026

Optimization of Crystal Growth for Neutron Macromolecular Crystallography
Published on: March 13, 2021
Comparison of the incremental and hierarchical methods for crystalline neon
S J Nolan1, P J Bygrave, N L Allan
1Centre for Computational Chemistry, School of Chemistry, University of Bristol, BS8 1TS, UK.
Abstract:
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.
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