DOI: 10.1039/d6cp02294d ISSN: 1463-9076

Drastically reducing the cost of the XsTD-DFT family of methods using a minimal auxiliary basis set ( η XsTD-DFT) to efficiently treat ultra large systems

Axel Liger, Arya Satisha, Pierre Beaujean, Marc de Wergifosse
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Using a minimal basis set resolution of the identity approximation, η XsTD-DFT accelerates excited-state calculations up to 147× versus TDA with minimal accuracy loss, enabling fast simulations of ultra-large systems like proteins.

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