• Corpus ID: 221006034

Solving the inverse materials design problem with alchemical chirality

@article{Rudorff2020SolvingTI,
  title={Solving the inverse materials design problem with alchemical chirality},
  author={Guido Falk von Rudorff and O. Anatole von Lilienfeld},
  journal={arXiv: Chemical Physics},
  year={2020}
}
Massive brute-force compute campaigns relying on demanding ab initio calculations routinely search for novel materials in chemical compound space, the vast virtual set of all conceivable stable combinations of elements and structural configurations which form matter. Here we demonstrate that 4-dimensional chirality, due to an `alchemical' reflection plane in the nuclear charge space of the electronic Hamiltonian, dissects that space, defining approximate ranks among sub-sets which effectively… 

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