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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| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-02-01
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| Series: | Applied Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2076-3417/15/5/2572 |
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