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계산과학부

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세미나

Seminar
FIELD Computational Sciences
DATE December 17 (Thu), 2020
TIME 13:00-14:30
PLACE Online
SPEAKER Lee, Yeonghun
HOST Son, Young-Woo
INSTITUTE UT Dallas
TITLE Quantum dynamics and transport simulations in materials
ABSTRACT 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). We also employ the nonequilibrium Green’s function (NEGF) formalism to study coherent/incoherent quantum transport and localization in disordered systems, enabling us to develop a first-principles mobility modeling of amorphous semiconductors.
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