Simplifying inverse material design problems for fixed lattices with alchemical chirality

TL;DR

This paper introduces alchemical chirality as a way to reduce the complexity of inverse material design in fixed lattice systems, enabling more efficient exploration of chemical compound space.

Contribution

It reveals how 4D alchemical chirality simplifies the search space and provides new formulas and methods for energy estimation and stability ranking in material design.

Findings

Alchemical chirality defines approximate ranks in chemical space.

New formulas for electronic energy contributions are proposed.

Efficient stability ranking for large compound datasets is demonstrated.

Abstract

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, arising from anti-symmetry of alchemical perturbations, dissects that space and defines approximate ranks which effectively reduce its formal dimensionality, and enable us to break down its combinatorial scaling. The resulting distinct `alchemical' enantiomers must share the exact same electronic energy up to third order -- independent of respective covalent bond topology, and imposing relevant constraints on chemical bonding. Alchemical chirality deepens our understanding of chemical compound space and enables the `on-the-fly' establishment of new trends without empiricism for any materials with fixed lattices. We demonstrate its efficacy for three such cases: i) new formulas for estimating electronic energy contributions to chemical bonding; ii) analysis of the perturbed electron density of BN doped benzene; and iii) ranking stability estimates for BN doping in over 2,000 naphthalene and over 400 million picene derivatives.