Minimality of the rock-salt structure for inverse-power and Gaussian interactions

Let deq0d eq 0 and let Ef1,f2E_{f_1,f_2} be the charged-lattice energy defined by the source. For V>0\mathcal{V}>0, let V1/dZd\mathcal{V}^{1/d}\mathbb{Z}^d be the cubic lattice of volume V\mathcal{V}, and let varphipmvarphi_pm be its alternating charge distribution. Let p,q>d/2p,q>d/2 be the exponents in the inverse-power potentials, let alpha,betaalpha,beta be the parameters in the Gaussian potentials, and let VLV_L be the volume specified by the source.

Minimality of the rock-salt structure. There exist δ0,δ1>0\delta_0,\delta_1>0, depending only on dd, such that the global minimizer of Ef1,f2E_{f_1,f_2} is of the form

(V1/dZd,φ±)\big(\mathcal{V}^{1/d}\mathbb{Z}^d,\varphi_\pm\big)

for some V>0\mathcal{V}>0 if either f1,f2f_1,f_2 are the specified inverse-power potentials with p,q>d/2p,q>d/2 and pq>δ0p-q>\delta_0, or they are the specified Gaussian potentials with βα>δ1\beta-\alpha>\delta_1. Moreover, in the inverse-power case, V=VL\mathcal{V}=V_L.

This conjecture is motivated by numerical comparisons in dimensions 22, 33, and 88, where the rock-salt structure has the lowest observed energy among the tested competitors. The source does not provide a proof of the asserted global minimization statement.

Sources & referencesView supporting material

Primary source

Laurent Bétermin, Markus Faulhuber and Hans Knüpfer, “On the optimality of the rock-salt structure among lattices with charge distributions”, arXiv:2004.04553 (2020).

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