Dynamics of a Free Particle Using Classical Computing and Quantum Computing: Introducing Quantum Computing to Chemistry Students

• Atanu Bhattacharya ^[1] ; Kalyan Dasgupta ^[2] ; Binoy Paine ^[3]
  1. [1] Gandhi Institute of Technology and Management (GITAM, Deemed to be University), India
  2. [2] IBM Research, India
  3. [3] University of Edinburgh, United Kingdom

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• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 101, Nº 4, 2024, págs. 1599-1609
• Idioma: inglés
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• Resumen

  • In this paper, we present a computational chemistry project that demonstrates the quantum dynamics of a free particle, using both classical and quantum computing algorithms. This project can be used in a computational quantum chemistry course in which the instructor introduces quantum computing. Students write their own programs to simulate the simplest example of quantum dynamics by using both classical and quantum computing algorithms. Through this article, it is expected that students of chemistry will get a good introduction to the emerging field of quantum chemistry on a quantum computer.