## Abstract

The aim of this essay is to provide a holistic overview of the field of quantum chemistry simulation. Given the diverse nature of the subject it is often hard to find literature which gives a full perspective of the field’s many facets. Therefore this paper attempts to give a technical overview of the many areas needed to understand the full challenge presented by quantum chemical situations.

To achieve this Section 2 begins by asking the question of why we want to simulate quantum chemistry, and is it feasible to do so? Section 3 gives a brief overview of the two simulation techniques available: analogue and digital quantum simulation. Having discussed the abstract concept of quantum simulation, Section 4 begins the technical material by discussing the two main chemical systems we typically desire to simulate and gives their characteristic Hamiltonians. With chemical Hamiltonians in hand Section 5 explains the different qubit mappings we can apply to simulate the systems on our quantum computer. Section 6 concludes the technical material by considering the more practical implications of the aforementioned simulation methods with respect to scaling and resource estimation. Lastly, Section 7 finishes by making some final concluding remarks and gives an outlook for the future quantum chemistry simulation research efforts.

To achieve this Section 2 begins by asking the question of why we want to simulate quantum chemistry, and is it feasible to do so? Section 3 gives a brief overview of the two simulation techniques available: analogue and digital quantum simulation. Having discussed the abstract concept of quantum simulation, Section 4 begins the technical material by discussing the two main chemical systems we typically desire to simulate and gives their characteristic Hamiltonians. With chemical Hamiltonians in hand Section 5 explains the different qubit mappings we can apply to simulate the systems on our quantum computer. Section 6 concludes the technical material by considering the more practical implications of the aforementioned simulation methods with respect to scaling and resource estimation. Lastly, Section 7 finishes by making some final concluding remarks and gives an outlook for the future quantum chemistry simulation research efforts.

Original language | English |
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Type | Adv. Quantum Information Theory Essay |

Media of output | Personal dissemination |

Number of pages | 18 |

Publication status | Unpublished - 10 Apr 2015 |

## Keywords

- Quantum chemistry
- Quantum Simulation
- Quantum Computation