A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
Thomas Bondo Pedersen, Francesco Aquilante, and Roland Lindh
2 Pith papers cite this work. Polarity classification is still indexing.
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physics.chem-ph 2years
2026 2verdicts
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Bipartite Cholesky Graph Networks from density-fitted ERI decomposition achieve 0.0296 Ha in-distribution MAE on six diatomic molecules under FCI reference, outperforming compressed-integral baselines, with generalization tied to orbital environment similarity.
citing papers explorer
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Approximating Hartree-Fock theory via an efficiently local reformulation
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
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Bipartite Cholesky Graph Networks for Many-Body Quantum Chemistry
Bipartite Cholesky Graph Networks from density-fitted ERI decomposition achieve 0.0296 Ha in-distribution MAE on six diatomic molecules under FCI reference, outperforming compressed-integral baselines, with generalization tied to orbital environment similarity.