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• W3103244118 abstract "Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT simulations, the gauge freedom of the time-dependent electronic orbitals can be exploited for numerical and scientific convenience while the unitary transformation does not alter physical properties calculated from the quantum dynamics of electrons. Exploiting this gauge freedom, we demonstrate propagation of maximally localized Wannier functions within RT-TDDFT. We illustrate its great utility through a number of examples including its application to optical excitation in extended systems using the so-called length gauge, interpreting electronic stopping excitation, and simulating electric field-driven quantized charge transport. We implemented the approach within our plane-wave pseudopotential RT-TDDFT module of the QB@LL code, and performance of the implementation is also discussed." @default.
• W3103244118 created "2020-11-23" @default.
• W3103244118 creator A5029952772 @default.
• W3103244118 creator A5060189960 @default.
• W3103244118 creator A5072172171 @default.
• W3103244118 date "2019-05-21" @default.
• W3103244118 modified "2023-10-11" @default.
• W3103244118 title "Propagation of maximally localized Wannier functions in real-time TDDFT" @default.
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