eng
Schloss Dagstuhl – Leibniz-Zentrum für Informatik
Leibniz International Proceedings in Informatics
1868-8969
2022-08-22
8:1
8:15
10.4230/LIPIcs.MFCS.2022.8
article
The Complexity of Periodic Energy Minimisation
Adamson, Duncan
1
Deligkas, Argyrios
2
Gusev, Vladimir V.
3
Potapov, Igor
4
ICE-TCS, Department of Computer Science, Reykjavik University, Iceland
Department of Computer Science, Royal Holloway, University of London, UK
Materials Innovation Factory, Department of Computer Science, University of Liverpool, UK
Department of Computer Science, University of Liverpool, UK
The computational complexity of pairwise energy minimisation of N points in real space is a long-standing open problem. The idea of the potential intractability of the problem was supported by a lack of progress in finding efficient algorithms, even when restricted the integer grid approximation. In this paper we provide a firm answer to the problem on ℤ^d by showing that for a large class of pairwise energy functions the problem of periodic energy minimisation is NP-hard if the size of the period (known as a unit cell) is fixed, and is undecidable otherwise. We do so by introducing an abstraction of pairwise average energy minimisation as a mathematical problem, which covers many existing models. The most influential aspects of this work are showing for the first time: 1) undecidability of average pairwise energy minimisation in general 2) computational hardness for the most natural model with periodic boundary conditions, and 3) novel reductions for a large class of generic pairwise energy functions covering many physical abstractions at once. In particular, we develop a new tool of overlapping digital rhombuses to incorporate the properties of the physical force fields, and we connect it with classical tiling problems. Moreover, we illustrate the power of such reductions by incorporating more physical properties such as charge neutrality, and we show an inapproximability result for the extreme case of the 1D average energy minimisation problem.
https://drops.dagstuhl.de/storage/00lipics/lipics-vol241-mfcs2022/LIPIcs.MFCS.2022.8/LIPIcs.MFCS.2022.8.pdf
Optimisation of periodic structures
tiling
undecidability
NP-hardness