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Simplifying inverse materials design problems for fixed lattices with alchemical chirality

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author von Rudorff Guido Falk, von Lilienfeld O. Anatole,
Project Sampling chemical space with alchemical perturbation theory
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Original article (peer-reviewed)

Journal Science Advances
Volume (Issue) 7(21)
Page(s) eabf1173 - eabf1173
Title of proceedings Science Advances
DOI 10.1126/sciadv.abf1173

Open Access

Type of Open Access Publisher (Gold Open Access)


Brute-force compute campaigns relying on demanding ab initio calculations routinely search for previously unknown materials in chemical compound space (CCS), the vast set of all conceivable stable combinations of elements and structural configurations. Here, we demonstrate that four-dimensional chirality arising from antisymmetry of alchemical perturbations dissects CCS and defines approximate ranks, which reduce its formal dimensionality and break down its combinatorial scaling. The resulting “alchemical” enantiomers have the same electronic energy up to the third order, independent of respective covalent bond topology, imposing relevant constraints on chemical bonding. Alchemical chirality deepens our understanding of CCS and enables the establishment of trends without empiricism for any materials with fixed lattices. We demonstrate the efficacy for three cases: (i) new rules for electronic energy contributions to chemical bonding; (ii) analysis of the electron density of BN-doped benzene; and (iii) ranking over 2000 and 4 million BN-doped naphthalene and picene derivatives, respectively.