Quantum chemistry in the age of quantum computing

Yudong Cao, Jonathan Romero, Jonathan P. Olson, Matthias Degroote, Peter D. Johnson, Mária Kieferová, Ian D. Kivlichan, Tim Menke, Borja Peropadre, Nicolas P.D. Sawaya, Sukin Sim, Libor Veis, Alán Aspuru-Guzik*

*Corresponding author for this work

Research output: Contribution to journalArticle

46 Citations (Scopus)


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 and complex 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 Review provides 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.

Original languageEnglish
Pages (from-to)10856-10915
Number of pages60
JournalChemical Reviews
Issue number19
Publication statusPublished - 9 Oct 2019

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