Quantum Dynamics and Transport Simulations in Materials

Yeonghun Lee, University of Texas at Dallas
perovskite material

Simulations of quantum dynamics and quantum transport enable us to explore a wide variety of nonequilibrium phenomena remaining uncharted in the field of physics, (bio)chemistry, and materials science. To elucidate electron-enhanced atomic-layer deposition, we simulate inelastic electron scattering followed by nonadiabatic molecular dynamics using time-dependent density functional theory (TDDFT). Also, we employ the nonequilibrium Green’s function (NEGF) formalism to study coherent/incoherent quantum transport and localization in disordered systems. Quantum information science has the potential for solving problems that no one can ever solve in classical technology. The seminar ends with a connection between our works so far and quantum simulation research.

Note: The link to the recorded seminar will post to the CELS Seminars website after the presentation