Quantum Chemistry Simulation on Quantum Computers

Quantum computation was proposed initially partly to simulate the physical universe because of the likeness of the nature and quantum systems. Some experimental simulations of Hawking radiation or Kibble-Zurek mechanisms were carried out in condensed matter systems, but they are simply too expensive to carry out. However, some scientists performed simulations on molecular systems using a quantum computer with an array of superconducting qubits. They performed the electronic structure calculation, as reported in “Scalable Quantum Simulation of Molecular Energies,” published in Physical Review X. Later, Google’s Quantum AI Team, Microsoft’s QuArC Team, and Caltech reports their work on simulating electronic structure using a quantum computer, that reduces running time but increases accuracies. Their work was reported in “Low-Depth Quantum Simulation of Materials,” also published in Physical Review X. The same team, adding a Harvard’s group, further studied the application of these molecular systems lined up as a linear array to design algorithms in quantum computers. It is reported in “Quantum Simulation of Electronic Structure with Linear Depth and Connectivity,” published in Physical Review Letters.

These people published an open-source software package, a Python library, called OpenFermion. It facilitates simulation of quantum algorithms in fermionic systems.

For a completeness, a few years ago, another group of scientists published a Python package, QuTiP, that helps simulating the open quantum systems.

  • Ryan Babbush, “Reformulating Chemistry for More Efficient Quantum Computation,” Google AI Blog (March 22, 2018). [Google]
  • P. J. J. O’Malley et. al., “Scalable Quantum Simulation of Molecular Energies,” Phys. Rev. X 6, 031007 (2016). [PRX]
  • Ryan Babbush, Nathan Wiebe, Jarrod McClean, James McClain, Hartmut Neven, and Garnet Kin-Lic Chan, “Low-Depth Quantum Simulation of Materials,” Phys. Rev. X 8, 011044 (2018). [PRX]
  • Ian D. Kivlichan, Jarrod McClean, Nathan Wiebe, Craig Gidney, Alán Aspuru-Guzik, Garnet Kin-Lic Chan, and Ryan Babbush, “Quantum Simulation of Electronic Structure with Linear Depth and Connectivity,” Phys. Rev. Lett. 120, 110501 (2018). [PRL]
  • Github: quantumlib/OpenFermion. [Github]
  • Jarrod R. McClean, Ian D. Kivlichan, Kevin J. Sung, Damian S. Steiger, Yudong Cao, Chengyu Dai, E. Schuyler Fried, Craig Gidney, Brendan Gimby, Thomas Häner, Tarini Hardikar, Vojtěch Havlíček, Cupjin Huang, Zhang Jiang, Matthew Neeley, Thomas O’Brien, Isil Ozfidan, Maxwell D. Radin, Jhonathan Romero, Nicholas Rubin, Nicolas P. D. Sawaya, Kanav Setia, Sukin Sim, Mark Steudtner, Wei Sun, Fang Zhang, Ryan Babbush, “OpenFermion: The Electronic Structure Package for Quantum Computers,” arXiv:1710.07629 (2017). [arXiv]
  • QuTiP: Quantum Toolbox in Python. [QuTiP]
  • Github: qutip/qutip. [Github]
  • J. R. Johansson, P. D. Nation, Franco Nori, “QuTiP: An open-source Python framework for the dynamics of open quantum systems,” Computer Physics Communications 183, 1760-1772 (2012). [Elsevier] [arXiv]

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