Efficient GPU Implementation of the McMurchie–Davidson Method for Shell-Based ERI Computations

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 the Hartree–Fock scheme are computationally expensive due to...

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Bibliografische Detailangaben

Hauptverfasser:	Haruto Fujii, Yasuaki Ito, Nobuya Yokogawa, Kanta Suzuki, Satoki Tsuji, Koji Nakano, Victor Parque, Akihiko Kasagi
Format:	Artigo
Sprache:	Inglês
Veröffentlicht:	MDPI AG 2025-02-01
Schriftenreihe:	Applied Sciences
Schlagworte:	two-electron repulsion integrals McMurchie–Davidson method quantum chemistry parallel algorithm GPU
Online-Zugang:	https://www.mdpi.com/2076-3417/15/5/2572
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