Time-dependent first-principles computation of quantum many-body dynamics

  • 1.1 Quantum algorithm/Quantum compiler
  • 1.2 Quantum chemistry
Kenichi L. Ishikawa
Graduate School of Engineering
Takeshi Sato
Graduate School of Engineering
Associate Professor
We develop methods to solve the time-dependent Schrödinger equation for quantum many-body dynamics on classical and quantum computers, especially NISQ (Noisy Intermediate Scale Quantum) devices.
Atoms and molecules in a strong laser field. When irradiated by a strong laser pulse, atoms and molecules first undergo ionization and excitation. The electrons initially start moving in a short time interval, which subsequently induces nuclear motion. This results in a photochemical reaction. We are developing first-principles methods and programs to accurately simulate, observe, and eventually control such quantum mechanical movements of electrons and nuclei.
First-principles time-dependent wave function theory. In our original methods such as TD-CASSCF and TD-OCC, the full wave function is expanded in terms of Slater determinants. The expansion coefficients and the orbital functions are both propagated in time, which facilitates a description of multi-electron dynamics. We also develop a quantum/classical hybrid algorithm for the evolution of the total wave function (quantum) and individual orbital functions (classical) in near-termed NISQ devices.

Related links

Research collaborators

Osaka University
QunaSys Inc.
University of Oslo (Norway)

Related publications

T. Sato, H. Pathak, Y. Orimo, K. L. Ishikawa, J. Chem. Phys. 148, 051101 (2018).
T. Sato and K. L. Ishikawa, Phys. Rev. A 91. 023417 (2015).


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