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10. Hands-on quantum chemistry with density functional theory simulations

Instructors Dr. Atsushi M. Ito, and Dr. Arimichi Takayama

We introduce density functional theory (DFT) calculations, which are typical quantum chemical simulations for molecules and solids. You will actually perform the simulations yourself.

Figure is the visualization of the DFT simulation result. Let’s try the calculation and the visualization yourself.