Efficient GPU Implementation of the McMurchie–Davidson Method for Shell-Based ERI Computations
Haruto Fujii, Yasuaki Ito, Nobuya Yokogawa, Kanta Suzuki et al. • Applied Sciences
(2025)
Quantum chemistry offers the formal machinery to derive molecular and physical properties arising from (sub)atomic interactions. However, as molecules of practical interest are largely polyatomic, contemporary approximation schemes such as ...
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Open Access (DOAJ)
DOI:
10.3390/app15052572