Hartree Fock
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Related Articles from SNS
Approximating Hartree-Fock theory via an efficiently local reformulation
Announce Type: new Abstract: We explore a reorganized framework for the Hartree Fock equations that allows varying patterns of locality to be imposed on the molecular orbitals while maintaining a highly efficient self-consistent field optimization algorithm. Rather than limiting orbitals' spread and then variationally minimizing the energy within those limits, our reorganization neatly pairs each local degree of freedom with a specific solution condition that itself has a naturally local...
RLEASE: Reinforcement Learning Efficient Active Space Engine
arXiv:2606.07879v1 Announce Type: new Abstract: Selecting the active space for multireference electronic-structure calculations is a long-standing bottleneck that often requires expert chemical intuition and costly trial-and-error. We introduce RLEASE (Reinforcement Learning Efficient Active Space Engine), a low-cost method for automatic, geometry-dependent active-space selection. A neural network predicts per-orbital diagnostic scores ($\hat{s}_{1}$) from inexpensive Hartree-Fock orbital...
B-Spline for Self-Consistent Field Theory with a Z-Dependent Pauli Potential for Atomic Binding Energies
arXiv:2606.07273v1 Announce Type: new Abstract: Polymer self-consistent field theory (SCFT) has recently been established as a promising alternative framework to Kohn-Sham density functional theory (KS-DFT) for modeling quantum many-body systems. It uses real-valued propagators instead of orbitals, simplifying the self-consistent numerical solution.