Accuracy and Resource Estimations for Quantum Chemistry on a Near-Term Quantum Computer

• Published in: Journal of chemical theory and computation Vol. 15; no. 9; pp. 4764 - 4780
• Main Authors: Kühn, Michael, Zanker, Sebastian, Deglmann, Peter, Marthaler, Michael, Weiß, Horst
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 10.09.2019
• Subjects: Algorithms; Chemical reactions; Clusters; Coupling (molecular); Density functional theory; Electronic structure; Organic chemistry; Quantum chemistry; Quantum computers; Quantum computing; Qubits (quantum computing)

One of the most important application areas of molecular quantum chemistry is the study and prediction of chemical reactivity. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying electronic structure problem with exponentially less effort...