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Quantum Chemistry in the Era of Quantum Computation

Author(s): Stefan Paul

Computation has played a crucial part in the evolution of chemistry since the introduction of electronic computers in the previous century. Chemistry as a field has been revolutionized by numerical methods for computing the static and dynamic characteristics of compounds. Quantum computing, which has only recently emerged, has the potential to be as disruptive. This Review paints a complete picture of the current state of quantum computation in chemistry, allowing for a more accurate assessment of future advancement. The immediate relevance of quantum computing for quantum chemistry is becoming evident as both the quantum hardware and software communities continue to make significant development. While there appears to be no shortage of demand for novel classical approaches, quantum calculations can increase the accuracy and tractability of chemical predictions by replacing certain classical subroutines. This creates a new challenge, developing quantum algorithms for quantum chemistry necessitates a combination of quantum information theory and traditional quantum chemistry methodologies. While these two fields are closely related, they arose from distinct disciplines: the former from physics and computer science, while the latter from chemistry.

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