A hands-on guide to PySCF acceleration with GPU4PySCF, SOSCF, multigrid, density fitting, Numba, and PySCFAD, including new auxiliary basis optimization.
Title resolution pending
1 Pith paper cite this work, alongside 158 external citations. Polarity classification is still indexing.
1
Pith paper citing it
158
external citations · OpenAlex
fields
physics.chem-ph 1years
2025 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python Tools
A hands-on guide to PySCF acceleration with GPU4PySCF, SOSCF, multigrid, density fitting, Numba, and PySCFAD, including new auxiliary basis optimization.