Quantum computational chemistry

Abstract

One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena such as high temperature superconductivity, solid-state physics, transition metal catalysis, and certain biochemical reactions. In turn, this increased understanding may help us to refine, and perhaps even one day design, new compounds of scientific and industrial importance. However, building a sufficiently large quantum computer will be a difficult scientific challenge. As a result, developments that enable these problems to be tackled with fewer quantum resources should be considered important. Driven by this potential utility, quantum computational chemistry is rapidly emerging as an interdisciplinary field requiring knowledge of both quantum computing and computational chemistry. This review provides a comprehensive introduction to both computational chemistry and quantum computing, bridging the current knowledge gap. Major developments in this area are reviewed, with a particular focus on near-term quantum computation. Illustrations of key methods are provided, explicitly demonstrating how to map chemical problems onto a quantum computer, and how to solve them. The review concludes with an outlook on this nascent field.

Keywords

Affiliated Institutions

• University of Oxford GB

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