Quantum chemistry for quantum computers

  • 1.2 Quantum chemistry
  • 2.3 Quantum materials(Topological materials/Thermoelectric devices/Functional materials)
Shin-ichi Ohkoshi
Graduate School of Science
The objective of this research is to chemically synthesize novel materials such as phase transition materials and single-molecule magnets for application to quantum computers, and to investigate the future direction of computational material chemistry using quantum computers by comparing the results with first-principles calculations performed using Neumann-type computers.
Project overview

Related links

Related publications

  • Journal of the American Chemical Society 141, 18211-18220 (2019).
  • Nature Chemistry 2, 539-545 (2010).
  • Nature Communications 6, 7037 (2015).
  • Scientific Reports 8, 63 (2018).
  • Nature Chemistry 12, 338 (2020).


  • SDG7 Ensure access to affordable, reliable, sustainable and modern energy for all
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