Hartree
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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.
Accurate, full-dimensional computations of thousands of complex vibrational eigenstates with tree tensor network states
arXiv:2605.00998v2 Announce Type: replace Abstract: Tree tensor network states (TTNSs) combined with the density matrix renormalization group (DMRG) are emerging as powerful tools for vibrational and vibronic structure simulations in molecules with strong coupling and fluxionality. In this Perspective, we discuss how TTNS methods enable accurate, full-dimensional computations of thousands of eigenstates for molecular systems ranging from quartic-force-field benchmarks to molecules with...