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- W2326436700 abstract "We have developed an efficient real-time time-dependent density functional theory (TDDFT) method that can increase the effective time step from $<1$ as in traditional methods to $0.1--0.5text{ }text{ }mathrm{fs}$. With this algorithm, the TDDFT simulation can have comparable speed to the Born-Oppenheimer (BO) ab initio molecular dynamics (MD). As an application, we simulated the process of an energetic Cl particle colliding onto a monolayer of ${mathrm{MoSe}}_{2}$. Our simulations show a significant energy transfer from the kinetic energy of the Cl particle to the electronic energy of ${mathrm{MoSe}}_{2}$, and the result of TDDFT is very different from that of BO-MD simulations." @default.
- W2326436700 created "2016-06-24" @default.
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- W2326436700 date "2015-02-13" @default.
- W2326436700 modified "2023-10-18" @default.
- W2326436700 title "Efficient Real-Time Time-Dependent Density Functional Theory Method and its Application to a Collision of an Ion with a 2D Material" @default.
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- W2326436700 doi "https://doi.org/10.1103/physrevlett.114.063004" @default.
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