Exact lattice summations for Lennard-Jones potentials coupled to a three-body Axilrod-Teller-Muto term applied to cuboidal phase transitions
Published in Journal of Chemical Physics, 2025
This paper provides a rigorous analysis of Bain-type cuboidal lattice transformations, incorporating a general (n,m) Lennard-Jones two-body potential and a long-range repulsive Axilrod-Teller-Muto (ATM) three-body potential.
Recommended citation: Robles-Navarro, A., Cooper, S., Buchheit, A. A., Busse, J. K., Burrows, A., Smits, O., & Schwerdtfeger, P. (2025). "Exact lattice summations for Lennard-Jones potentials coupled to a three-body Axilrod-Teller-Muto term applied to cuboidal phase transitions." J. Chem. Phys. 163, 094104. https://doi.org/10.1063/5.0276677
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