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Simplifying inverse materials design problems for fixed lattices with alchemical chirality
Guido Falk von Rudorff1,2, O Anatole von Lilienfeld3,2
1University of Vienna, Faculty of Physics, Kolingasse 14-16, 1090 Vienna, Austria.
Science Advances
|June 17, 2021
Summary
This study introduces four-dimensional chirality to dissect chemical compound space (CCS), reducing its dimensionality and combinatorial scaling. This alchemical chirality reveals insights into chemical bonding and enables empirical-free materials discovery.
Area of Science:
- Materials Science
- Computational Chemistry
- Quantum Chemistry
Background:
- Brute-force computation explores chemical compound space (CCS) for new materials.
- Ab initio calculations are computationally demanding for exhaustive searches.
Purpose of the Study:
- To introduce a novel method for dissecting chemical compound space (CCS).
- To reduce the dimensionality and combinatorial scaling of CCS.
- To enable empirical-free trend establishment for materials discovery.
Main Methods:
- Demonstration of four-dimensional chirality arising from antisymmetry of alchemical perturbations.
- Analysis of electronic energy and electron density.
- Ranking of chemical derivatives.
Main Results:
- Alchemical chirality dissects CCS and defines approximate ranks, reducing formal dimensionality.
- "Alchemical" enantiomers exhibit identical electronic energy up to the third order, irrespective of covalent bond topology.
- Established new rules for electronic energy contributions and analyzed BN-doped benzene and naphthalene/picene derivatives.
Conclusions:
- Alchemical chirality provides a deeper understanding of CCS.
- This approach enables the establishment of trends without empiricism for materials with fixed lattices.
- Demonstrated efficacy in ranking numerous chemical derivatives.
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