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20232026
most citedQuantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

85 citations · 160 across the 10 of their papers we have counts for

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Showing 2023 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2023★ 45 cited

Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory

Yu Jin, Victor Wen-zhe Yu, Marco Govoni +2

We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for…