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Instability of the Body-Centered Cubic Lattice within the Sticky Hard Sphere and Lennard-Jones Model obtained from Exact Lattice Summations
Antony Burrows, Shaun Cooper, Peter Schwerdtfeger
A smooth path of rearrangement from the body-centered cubic (bcc) to the face-centered cubic (fcc) lattice is obtained by introducing a single parameter to cuboidal lattice vectors…
The Lennard Jones Potential Revisited -- Analytical Expressions for Vibrational Effects in Cubic and Hexagonal Close-Packed Lattices
Peter Schwerdtfeger, Antony Burrows, Odile R. Smits
Analytical formulae are derived for the zero-point vibrational energy and anharmonicity corrections of the cohesive energy and the mode Grüneisen parameter within the Einstein mode…
The convergence of the ab-initio many-body expansion for the cohesive energy of solid mercury
Beate Paulus, Krzysztof Rosciszewski, Nicola Gaston +2
A many-body expansion for mercury clusters of the form E = \sum_{i<j}Δε_{ij} + \sum_{i<j<k}Δε_{ijk} + ... \quad, does not converge smoothly with increasing cluster size towards the…