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

1.1 Quantum algorithm/Quantum compiler
1.2 Quantum chemistry

Category of registered projects $${r2018_SETTINGS.langTextNewWindow}$

Kenichi L. Ishikawa

Graduate School of Engineering

Professor

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.

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).

SDGs

About SDGs $${r2018_SETTINGS.langTextNewWindow}$

Inquiries about the content of this page: Corporate Partnership Group

Send inquiry

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

Related links

Research collaborators

Related publications

SDGs