Simplifying inverse materials design problems for fixed lattices with alchemical chirality

Author(s)
Guido Falk von Rudorff, O. Anatole von Lilienfeld
Abstract

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.

Organisation(s)
Computational Materials Physics
External organisation(s)
Universität Basel
Journal
Science Advances
Volume
7
No. of pages
9
ISSN
2375-2548
DOI
https://doi.org/10.1126/sciadv.abf1173
Publication date
05-2021
Peer reviewed
Yes
Austrian Fields of Science 2012
103018 Materials physics, 104017 Physical chemistry
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/simplifying-inverse-materials-design-problems-for-fixed-lattices-with-alchemical-chirality(324d5a5f-520c-495a-ae1f-b0fc1890f5b3).html