Quantum computing in pharma: A multilayer embedding approach for near future applications

• Published in: Journal of computational chemistry Vol. 44; no. 3; pp. 406 - 421
• Main Authors: Izsák, Róbert, Riplinger, Christoph, Blunt, Nick S., Souza, Bernardo, Holzmann, Nicole, Crawford, Ophelia, Camps, Joan, Neese, Frank, Schopf, Patrick
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 30.01.2023; Wiley Subscription Services, Inc
• Subjects: Algorithms; Computing Methodologies; drugs; embedding; enzymes; Hydrogenase; Mathematical analysis; Multilayers; Orbitals; Perturbation theory; Pharmaceutical Preparations; Pharmaceuticals; photochemistry; Quantum computers; Quantum computing; Quantum mechanics; Quantum Theory; enzymes; quantum computers; embedding; drugs; photochemistry
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.26958

Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a fully quantum mechanical manner. We present a quantum phase estimation calculation on F2 in a (2,2) active space on Rigetti's Aspen‐11 QPU. While this is a promising start, it also underlines the need for carefully selecting the orbital spaces treated by the quantum computer. In this work, a scheme for selecting such an active space automatically is described and simulated results obtained using both the quantum phase estimation (QPE) and variational quantum eigensolver (VQE) algorithms are presented and combined with a subtractive method to enable accurate description of the environment. The active occupied space is selected from orbitals localized on the chemically relevant fragment of the molecule, while the corresponding virtual space is chosen based on the magnitude of interactions with the occupied space calculated from perturbation theory. This protocol is then applied to two chemical systems of pharmaceutical relevance: the enzyme [Fe] hydrogenase and the photosenzitizer temoporfin. While the sizes of the active spaces currently amenable to a quantum computational treatment are not enough to demonstrate quantum advantage, the procedure outlined here is applicable to any active space size, including those that are outside the reach of classical computation. The active space selection scheme distributes the workload between classical and quantum computers, and forwards the necessary information to the quantum computer. The results are corrected for environmental effects via calculations on the classical computer and can be used to generate chemically relevant information, for example, spectra.