Quantum algorithm for alchemical optimization in material design.

ABSTRACT: The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules obtainable from a set of atomic species grow exponentially with the size of the system, limiting the efficiency of classical sampling algorithms. On the other hand, quantum computers can provide an efficient solution to the sampling of the chemical compound space for the optimization of a given molecular property. In this work, we propose a quantum algorithm for addressing the material design problem with a favourable scaling. The core of this approach is the representation of the space of candidate structures as a linear superposition of all possible atomic compositions. The corresponding 'alchemical' Hamiltonian

SUBMITTER: Barkoutsos PK 

PROVIDER: S-EPMC8179438 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature