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Quantum Chemistry in the Age of Quantum Computing

Quantum Physics 2020-06-23 v2

Abstract

Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced, the complexity of quantum mechanics remains hard to appease. The advent of quantum computation brings new pathways to navigate this challenging complexity landscape. By manipulating quantum states of matter and taking advantage of their unique features such as superposition and entanglement, quantum computers promise to efficiently deliver accurate results for many important problems in quantum chemistry such as the electronic structure of molecules. In the past two decades significant advances have been made in developing algorithms and physical hardware for quantum computing, heralding a revolution in simulation of quantum systems. This article is an overview of the algorithms and results that are relevant for quantum chemistry. The intended audience is both quantum chemists who seek to learn more about quantum computing, and quantum computing researchers who would like to explore applications in quantum chemistry.

Keywords

Cite

@article{arxiv.1812.09976,
  title  = {Quantum Chemistry in the Age of Quantum Computing},
  author = {Yudong Cao and Jonathan Romero and Jonathan P. Olson and Matthias Degroote and Peter D. Johnson and Mária Kieferová and Ian D. Kivlichan and Tim Menke and Borja Peropadre and Nicolas P. D. Sawaya and Sukin Sim and Libor Veis and Alán Aspuru-Guzik},
  journal= {arXiv preprint arXiv:1812.09976},
  year   = {2020}
}

Comments

194 pages, 13 figures, 5 tables and 404 references. Fixed formatting issues from the previous version. Comments welcome

R2 v1 2026-06-23T06:55:30.216Z