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All-electron RT-TDDFT with Exact Exchange based on Numeric Atom-centered Orbitals for Condensed Matter

Xu, Jianhang et al.
arXiv (All) · Papers
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chemical-physicscomputational-physics
Real-time time-dependent density functional theory (RT-TDDFT) has become a widely used first-principles method for studying excited-state and nonequilibrium electron dynamics. Hybrid exchange-correlation (XC) functionals, which incorporate a fraction of nonlocal exact exchange, are particularly impo
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