most citedINQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory

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cond-mat.mtrl-sci2021★ 2 cited

INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory

Xavier Andrade, Chaitanya Das Pemmaraju, Alexey Kartsev +6

We present INQ, a new implementation of density functional theory (DFT) and time-dependent DFT (TDDFT) written from scratch to work on graphical processing units (GPUs). Besides GP…